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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-9831156a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-9831156a/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -203.971137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -296.803159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.803159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.803159 (E_RNA) where: Base-Base interactions energy: -127.564 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.178 local terms energy: -169.060893 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -292.937614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.937614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937614 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -111.758 Base-Backbone interact. energy: 0.253 local terms energy: -149.217369 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -249.240800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.240800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.240800 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -95.883 Base-Backbone interact. energy: 0.004 local terms energy: -144.837869 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -221.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.215742 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.004 local terms energy: -151.896546 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -241.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.170487 (E_RNA) where: Base-Base interactions energy: -121.961 where: short stacking energy: -83.150 Base-Backbone interact. energy: -1.618 local terms energy: -117.591495 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -9.280 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -209.187165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.187165 (E_RNA) where: Base-Base interactions energy: -82.386 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.095 local terms energy: -126.705575 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -18.335 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -205.171765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.171765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.171765 (E_RNA) where: Base-Base interactions energy: -10.680 where: short stacking energy: -10.680 Base-Backbone interact. energy: -0.000 local terms energy: -194.491948 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -205.171455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.171455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.171455 (E_RNA) where: Base-Base interactions energy: -10.679 where: short stacking energy: -10.679 Base-Backbone interact. energy: -0.000 local terms energy: -194.491948 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -205.217268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.217268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.217268 (E_RNA) where: Base-Base interactions energy: -12.911 where: short stacking energy: -12.911 Base-Backbone interact. energy: -0.000 local terms energy: -192.305961 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -205.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.470783 (E_RNA) where: Base-Base interactions energy: -8.447 where: short stacking energy: -8.447 Base-Backbone interact. energy: -0.000 local terms energy: -197.023716 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -310.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.803882 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.073 local terms energy: -158.940056 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -309.950275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.950275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.950275 (E_RNA) where: Base-Base interactions energy: -154.601 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.082 local terms energy: -155.266568 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -26.687 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -297.420519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.420519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.420519 (E_RNA) where: Base-Base interactions energy: -147.885 where: short stacking energy: -95.249 Base-Backbone interact. energy: -1.175 local terms energy: -148.360005 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -267.777491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.777491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.777491 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -103.508 Base-Backbone interact. energy: -1.171 local terms energy: -136.124659 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -18.810 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -223.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.341895 (E_RNA) where: Base-Base interactions energy: -97.344 where: short stacking energy: -88.298 Base-Backbone interact. energy: 1.161 local terms energy: -127.158984 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -211.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.029464 (E_RNA) where: Base-Base interactions energy: -75.723 where: short stacking energy: -74.423 Base-Backbone interact. energy: -1.057 local terms energy: -134.249512 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -194.254560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.254560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.254560 (E_RNA) where: Base-Base interactions energy: -85.198 where: short stacking energy: -78.281 Base-Backbone interact. energy: -2.065 local terms energy: -106.991638 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -185.750339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.750339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.750339 (E_RNA) where: Base-Base interactions energy: -89.245 where: short stacking energy: -50.100 Base-Backbone interact. energy: 2.681 local terms energy: -99.186480 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -0.962 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -156.519129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.519129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.519129 (E_RNA) where: Base-Base interactions energy: -65.122 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.037 local terms energy: -91.360358 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -168.664175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.664175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.664175 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -48.271 Base-Backbone interact. energy: 2.051 local terms energy: -98.786727 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: 3.901 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -321.272309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.272309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.272309 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.215 local terms energy: -154.311610 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -311.034657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.034657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.034657 (E_RNA) where: Base-Base interactions energy: -163.929 where: short stacking energy: -102.713 Base-Backbone interact. energy: 2.430 local terms energy: -149.535323 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -26.643 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -309.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.030191 (E_RNA) where: Base-Base interactions energy: -175.282 where: short stacking energy: -92.093 Base-Backbone interact. energy: 0.011 local terms energy: -133.758488 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -298.342323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.342323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.342323 (E_RNA) where: Base-Base interactions energy: -164.629 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.240 local terms energy: -133.473214 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -211.594526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.594526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.594526 (E_RNA) where: Base-Base interactions energy: -90.267 where: short stacking energy: -88.757 Base-Backbone interact. energy: -1.011 local terms energy: -120.316339 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -6.553 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: 4 Temperature: 1.150000 Total energy: -198.108551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.108551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.108551 (E_RNA) where: Base-Base interactions energy: -67.663 where: short stacking energy: -67.651 Base-Backbone interact. energy: 0.033 local terms energy: -130.478249 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -6.509 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -257.825996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.825996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.825996 (E_RNA) where: Base-Base interactions energy: -132.684 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.473 local terms energy: -124.668798 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.488 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -166.209153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.209153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.209153 (E_RNA) where: Base-Base interactions energy: -64.747 where: short stacking energy: -58.064 Base-Backbone interact. energy: -1.748 local terms energy: -99.713679 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -259.100376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.100376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.100376 (E_RNA) where: Base-Base interactions energy: -142.591 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.512 local terms energy: -115.997896 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -164.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.269737 (E_RNA) where: Base-Base interactions energy: -55.281 where: short stacking energy: -40.474 Base-Backbone interact. energy: -0.436 local terms energy: -108.552893 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -345.847144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.847144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.847144 (E_RNA) where: Base-Base interactions energy: -191.236 where: short stacking energy: -112.296 Base-Backbone interact. energy: -1.234 local terms energy: -153.376848 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -385.486445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.486445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486445 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -115.972 Base-Backbone interact. energy: -1.064 local terms energy: -134.356116 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -315.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.651547 (E_RNA) where: Base-Base interactions energy: -164.770 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.594 local terms energy: -150.287520 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -308.148060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.148060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.148060 (E_RNA) where: Base-Base interactions energy: -170.586 where: short stacking energy: -106.203 Base-Backbone interact. energy: -0.393 local terms energy: -137.169335 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -231.896805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.896805 (E_RNA) where: Base-Base interactions energy: -114.208 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.906 local terms energy: -116.782492 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -314.956567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956567 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -91.310 Base-Backbone interact. energy: -1.277 local terms energy: -140.828778 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -22.102 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -215.140839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.140839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.140839 (E_RNA) where: Base-Base interactions energy: -107.921 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.821 local terms energy: -106.399111 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -259.045272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.045272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.045272 (E_RNA) where: Base-Base interactions energy: -140.764 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.269 local terms energy: -118.012734 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -175.700770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.700770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.700770 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.697 local terms energy: -119.301489 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -155.960536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.960536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.960536 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.897 local terms energy: -105.906197 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: 5.052 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -416.470249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.470249 (E_RNA) where: Base-Base interactions energy: -269.878 where: short stacking energy: -104.264 Base-Backbone interact. energy: -1.762 local terms energy: -144.830363 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -333.991622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.991622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.991622 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.490 local terms energy: -139.927896 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -18.102 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -335.718594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.718594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.718594 (E_RNA) where: Base-Base interactions energy: -188.276 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.644 local terms energy: -146.798790 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -26.609 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -295.867574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.867574 (E_RNA) where: Base-Base interactions energy: -143.883 where: short stacking energy: -83.121 Base-Backbone interact. energy: 0.749 local terms energy: -152.733826 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -336.334888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.334888 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -109.961 Base-Backbone interact. energy: 1.291 local terms energy: -129.053154 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -21.686 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -210.096815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.096815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.096815 (E_RNA) where: Base-Base interactions energy: -87.681 where: short stacking energy: -73.770 Base-Backbone interact. energy: -1.297 local terms energy: -121.118874 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -9.693 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -346.091274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.091274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.091274 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.798 local terms energy: -125.845049 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -207.956952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.956952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.956952 (E_RNA) where: Base-Base interactions energy: -120.646 where: short stacking energy: -63.719 Base-Backbone interact. energy: -1.146 local terms energy: -86.165134 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -183.216596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.216596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.216596 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.584 local terms energy: -97.804026 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.109 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -168.197611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.197611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.197611 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.823 local terms energy: -120.026216 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -435.020070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.020070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.020070 (E_RNA) where: Base-Base interactions energy: -299.051 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.037 local terms energy: -135.931917 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -16.472 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -370.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606843 (E_RNA) where: Base-Base interactions energy: -218.137 where: short stacking energy: -125.733 Base-Backbone interact. energy: 0.853 local terms energy: -153.323226 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -327.528205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.528205 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.329 local terms energy: -156.857804 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -20.127 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -367.603855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.603855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603855 (E_RNA) where: Base-Base interactions energy: -232.917 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.427 local terms energy: -134.260260 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -279.484549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.484549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.484549 (E_RNA) where: Base-Base interactions energy: -152.076 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.425 local terms energy: -126.983922 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -370.903351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.903351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903351 (E_RNA) where: Base-Base interactions energy: -235.550 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.436 local terms energy: -134.917867 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -196.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.893048 (E_RNA) where: Base-Base interactions energy: -92.346 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.580 local terms energy: -103.967583 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -189.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.597553 (E_RNA) where: Base-Base interactions energy: -86.360 where: short stacking energy: -70.812 Base-Backbone interact. energy: 0.281 local terms energy: -103.519452 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -7.395 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -167.981820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.981820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.981820 (E_RNA) where: Base-Base interactions energy: -66.257 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.798 local terms energy: -100.926756 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -14.486 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -155.853831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.853831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.853831 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -49.698 Base-Backbone interact. energy: -1.054 local terms energy: -102.690468 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -431.355775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355775 (E_RNA) where: Base-Base interactions energy: -296.859 where: short stacking energy: -114.376 Base-Backbone interact. energy: -1.442 local terms energy: -133.054609 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -364.456386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.456386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.456386 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.520 local terms energy: -169.479737 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -37.387 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -421.605381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.605381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.605381 (E_RNA) where: Base-Base interactions energy: -259.822 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.476 local terms energy: -161.307387 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -34.282 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -347.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.719380 (E_RNA) where: Base-Base interactions energy: -192.732 where: short stacking energy: -107.872 Base-Backbone interact. energy: 0.143 local terms energy: -155.130229 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -379.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.173566 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.305 local terms energy: -129.750500 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -24.598 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -287.134980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.134980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.134980 (E_RNA) where: Base-Base interactions energy: -167.821 where: short stacking energy: -79.502 Base-Backbone interact. energy: -0.466 local terms energy: -118.847585 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -185.850507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.850507 (E_RNA) where: Base-Base interactions energy: -79.538 where: short stacking energy: -46.107 Base-Backbone interact. energy: -0.518 local terms energy: -105.794702 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -1.924 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -192.078674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.078674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.078674 (E_RNA) where: Base-Base interactions energy: -86.035 where: short stacking energy: -54.692 Base-Backbone interact. energy: 0.738 local terms energy: -106.781191 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -191.511753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.511753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.511753 (E_RNA) where: Base-Base interactions energy: -78.039 where: short stacking energy: -60.044 Base-Backbone interact. energy: 1.799 local terms energy: -115.271940 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -151.691604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.691604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.691604 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.759 local terms energy: -100.922826 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 0.469 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -428.308327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.308327 (E_RNA) where: Base-Base interactions energy: -282.558 where: short stacking energy: -114.620 Base-Backbone interact. energy: 0.151 local terms energy: -145.900761 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -459.408862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.408862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408862 (E_RNA) where: Base-Base interactions energy: -302.960 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.132 local terms energy: -156.316349 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -339.737739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.737739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.737739 (E_RNA) where: Base-Base interactions energy: -182.511 where: short stacking energy: -105.149 Base-Backbone interact. energy: -0.696 local terms energy: -156.530718 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -32.181 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: 9 Temperature: 1.050000 Total energy: -407.456325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.456325 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.555 local terms energy: -152.663659 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -23.468 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -322.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.311049 (E_RNA) where: Base-Base interactions energy: -188.223 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.409 local terms energy: -133.679083 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -26.236 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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -322.072599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.072599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.072599 (E_RNA) where: Base-Base interactions energy: -198.692 where: short stacking energy: -96.045 Base-Backbone interact. energy: 0.905 local terms energy: -124.285807 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -185.362521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.362521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.362521 (E_RNA) where: Base-Base interactions energy: -70.469 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.758 local terms energy: -114.136070 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -192.102456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.102456 (E_RNA) where: Base-Base interactions energy: -92.456 where: short stacking energy: -69.619 Base-Backbone interact. energy: 0.583 local terms energy: -100.230029 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -168.448704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.448704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.448704 (E_RNA) where: Base-Base interactions energy: -58.450 where: short stacking energy: -55.676 Base-Backbone interact. energy: -0.929 local terms energy: -109.069546 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -162.024208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.024208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.024208 (E_RNA) where: Base-Base interactions energy: -58.055 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.407 local terms energy: -103.562915 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -479.881059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881059 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.973 local terms energy: -166.037282 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -453.211147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.211147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.211147 (E_RNA) where: Base-Base interactions energy: -309.818 where: short stacking energy: -121.493 Base-Backbone interact. energy: 2.116 local terms energy: -145.509434 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -463.361608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.361608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361608 (E_RNA) where: Base-Base interactions energy: -298.466 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.332 local terms energy: -164.562960 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -322.332146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.332146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.332146 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.630 local terms energy: -138.289960 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -375.526788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.526788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526788 (E_RNA) where: Base-Base interactions energy: -237.117 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.109 local terms energy: -138.301612 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.299 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -287.429349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429349 (E_RNA) where: Base-Base interactions energy: -164.398 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.450 local terms energy: -122.580739 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -213.849652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.849652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.849652 (E_RNA) where: Base-Base interactions energy: -99.959 where: short stacking energy: -63.063 Base-Backbone interact. energy: -1.011 local terms energy: -112.879604 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.958 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -207.270479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.270479 (E_RNA) where: Base-Base interactions energy: -95.715 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.448 local terms energy: -111.107595 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -166.313527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.313527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.313527 (E_RNA) where: Base-Base interactions energy: -75.300 where: short stacking energy: -68.991 Base-Backbone interact. energy: 3.680 local terms energy: -94.693766 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -16.825 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: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -148.634416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.634416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.634416 (E_RNA) where: Base-Base interactions energy: -51.431 where: short stacking energy: -51.146 Base-Backbone interact. energy: -1.156 local terms energy: -96.046988 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -0.143 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: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -502.638377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.638377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.638377 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -150.813 Base-Backbone interact. energy: 1.360 local terms energy: -167.052742 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -467.935859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.935859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935859 (E_RNA) where: Base-Base interactions energy: -303.298 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.937 local terms energy: -163.700694 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -37.939 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -450.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.379388 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -120.588 Base-Backbone interact. energy: -1.001 local terms energy: -156.426889 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -342.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.613897 (E_RNA) where: Base-Base interactions energy: -200.467 where: short stacking energy: -113.325 Base-Backbone interact. energy: -3.049 local terms energy: -139.097585 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -396.792383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.792383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.792383 (E_RNA) where: Base-Base interactions energy: -260.480 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.256 local terms energy: -136.057053 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -284.581748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.581748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.581748 (E_RNA) where: Base-Base interactions energy: -152.530 where: short stacking energy: -77.857 Base-Backbone interact. energy: -0.459 local terms energy: -131.591854 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.349 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -290.403687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.403687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.403687 (E_RNA) where: Base-Base interactions energy: -166.092 where: short stacking energy: -78.827 Base-Backbone interact. energy: 1.973 local terms energy: -126.285021 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -174.978128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.978128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.978128 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.457 local terms energy: -107.918012 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -17.653 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -190.500466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.500466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.500466 (E_RNA) where: Base-Base interactions energy: -90.013 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.734 local terms energy: -99.752711 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -148.504895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.504895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.504895 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -46.744 Base-Backbone interact. energy: -0.606 local terms energy: -87.552931 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -522.145099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.145099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145099 (E_RNA) where: Base-Base interactions energy: -346.566 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.349 local terms energy: -175.229290 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -495.298211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.298211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.298211 (E_RNA) where: Base-Base interactions energy: -333.247 where: short stacking energy: -164.652 Base-Backbone interact. energy: 0.094 local terms energy: -162.146021 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -449.344431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344431 (E_RNA) where: Base-Base interactions energy: -306.849 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.907 local terms energy: -141.588698 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -31.514 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: 12 Temperature: 1.050000 Total energy: -348.965949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965949 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -133.549 Base-Backbone interact. energy: -1.447 local terms energy: -141.812412 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -409.908621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.908621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.908621 (E_RNA) where: Base-Base interactions energy: -270.897 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.010 local terms energy: -139.001568 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -292.308974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.308974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.308974 (E_RNA) where: Base-Base interactions energy: -161.765 where: short stacking energy: -78.903 Base-Backbone interact. energy: -0.223 local terms energy: -130.320854 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -291.905417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.905417 (E_RNA) where: Base-Base interactions energy: -156.125 where: short stacking energy: -92.440 Base-Backbone interact. energy: -0.770 local terms energy: -135.010073 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -24.344 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -160.659215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.659215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.659215 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -48.586 Base-Backbone interact. energy: 2.415 local terms energy: -103.528854 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: 8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -165.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.916318 (E_RNA) where: Base-Base interactions energy: -58.793 where: short stacking energy: -39.882 Base-Backbone interact. energy: -1.650 local terms energy: -105.472689 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -163.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.975322 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.373 local terms energy: -101.238641 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -514.113858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113858 (E_RNA) where: Base-Base interactions energy: -344.859 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.063 local terms energy: -169.191550 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -44.062 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -478.624906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.624906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624906 (E_RNA) where: Base-Base interactions energy: -313.127 where: short stacking energy: -149.095 Base-Backbone interact. energy: 0.249 local terms energy: -165.747202 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -35.738 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -450.978503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.978503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978503 (E_RNA) where: Base-Base interactions energy: -311.666 where: short stacking energy: -118.715 Base-Backbone interact. energy: -2.343 local terms energy: -136.969409 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -22.118 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -410.328370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.328370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.328370 (E_RNA) where: Base-Base interactions energy: -268.483 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.589 local terms energy: -141.256204 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -338.784705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.784705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784705 (E_RNA) where: Base-Base interactions energy: -204.519 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.596 local terms energy: -133.669997 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -329.747252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.747252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747252 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -97.064 Base-Backbone interact. energy: 0.033 local terms energy: -137.645905 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -14.226 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -304.244195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.244195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.244195 (E_RNA) where: Base-Base interactions energy: -183.121 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.561 local terms energy: -120.561662 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -18.094 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -176.454551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.454551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.454551 (E_RNA) where: Base-Base interactions energy: -90.231 where: short stacking energy: -43.875 Base-Backbone interact. energy: 1.828 local terms energy: -88.051810 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: 7.123 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -175.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.405541 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -50.218 Base-Backbone interact. energy: -1.031 local terms energy: -104.595036 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -13.946 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: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -157.595615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.595615 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -53.619 Base-Backbone interact. energy: -0.622 local terms energy: -101.845054 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -506.163736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.163736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163736 (E_RNA) where: Base-Base interactions energy: -336.967 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.151 local terms energy: -169.046178 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -462.601065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.601065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.601065 (E_RNA) where: Base-Base interactions energy: -300.637 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.605 local terms energy: -161.358974 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -461.619204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.619204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.619204 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.575 local terms energy: -148.216914 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -26.538 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -431.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.785297 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.568 local terms energy: -162.245579 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -364.574369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.574369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.574369 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -107.211 Base-Backbone interact. energy: -1.459 local terms energy: -137.224267 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -354.859409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.859409 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.807 local terms energy: -141.877367 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -26.225 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -341.434298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.434298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.434298 (E_RNA) where: Base-Base interactions energy: -199.431 where: short stacking energy: -102.053 Base-Backbone interact. energy: 0.144 local terms energy: -142.147220 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -21.440 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -179.000270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.000270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.000270 (E_RNA) where: Base-Base interactions energy: -75.574 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.205 local terms energy: -103.221777 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -13.944 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -175.684185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.684185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.684185 (E_RNA) where: Base-Base interactions energy: -66.399 where: short stacking energy: -64.085 Base-Backbone interact. energy: -0.379 local terms energy: -108.906565 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -9.705 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: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -145.427929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.427929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.427929 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.507 local terms energy: -97.873576 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -1.984 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: 15 Temperature: 0.900000 Total energy: -502.351736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351736 (E_RNA) where: Base-Base interactions energy: -328.732 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.267 local terms energy: -173.353358 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -43.819 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -480.664080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664080 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.648 local terms energy: -159.396083 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -456.605181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.605181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.605181 (E_RNA) where: Base-Base interactions energy: -291.856 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.710 local terms energy: -164.039415 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -401.205824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.205824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.205824 (E_RNA) where: Base-Base interactions energy: -255.645 where: short stacking energy: -134.166 Base-Backbone interact. energy: -2.002 local terms energy: -143.559024 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -33.693 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -353.665661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.665661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.665661 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.975 local terms energy: -151.263939 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.545 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -346.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.793653 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.591 local terms energy: -137.117079 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -332.122689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.122689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.122689 (E_RNA) where: Base-Base interactions energy: -204.303 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.836 local terms energy: -126.983603 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -176.448069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.448069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.448069 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -63.205 Base-Backbone interact. energy: -0.469 local terms energy: -105.590227 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -164.216246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.216246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.216246 (E_RNA) where: Base-Base interactions energy: -68.635 where: short stacking energy: -49.913 Base-Backbone interact. energy: -1.029 local terms energy: -94.552218 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: 5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -149.378203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.378203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378203 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.648 local terms energy: -105.888588 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: 1.572 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: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -492.615395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.615395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.615395 (E_RNA) where: Base-Base interactions energy: -321.852 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.256 local terms energy: -170.507718 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.606 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -479.356119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356119 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.879 local terms energy: -159.171677 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -33.658 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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -480.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.313960 (E_RNA) where: Base-Base interactions energy: -298.514 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.300 local terms energy: -181.500361 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -396.632087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.632087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.632087 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -98.374 Base-Backbone interact. energy: -1.090 local terms energy: -138.796296 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -358.674920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.674920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.674920 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -122.528 Base-Backbone interact. energy: 1.233 local terms energy: -129.287920 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -19.696 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -319.318693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.318693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.318693 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.504 local terms energy: -124.997695 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -311.123376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123376 (E_RNA) where: Base-Base interactions energy: -196.883 where: short stacking energy: -80.031 Base-Backbone interact. energy: 1.513 local terms energy: -115.753413 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -176.540873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.540873 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -62.032 Base-Backbone interact. energy: -0.376 local terms energy: -108.520328 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -169.910627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.910627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.910627 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -56.193 Base-Backbone interact. energy: -1.177 local terms energy: -96.248614 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -160.962246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.962246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.962246 (E_RNA) where: Base-Base interactions energy: -75.651 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.493 local terms energy: -84.818648 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -0.497 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: 17 Temperature: 0.900000 Total energy: -514.816084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.816084 (E_RNA) where: Base-Base interactions energy: -332.348 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.142 local terms energy: -182.326444 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.762 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -492.545220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.545220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.545220 (E_RNA) where: Base-Base interactions energy: -324.146 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.450 local terms energy: -167.949271 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -43.468 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -460.078643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.078643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078643 (E_RNA) where: Base-Base interactions energy: -311.827 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.136 local terms energy: -148.115620 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -416.834674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.834674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.834674 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.656 local terms energy: -149.070161 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -393.033814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.033814 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -124.327 Base-Backbone interact. energy: 0.053 local terms energy: -162.367885 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -309.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715170 (E_RNA) where: Base-Base interactions energy: -180.006 where: short stacking energy: -90.445 Base-Backbone interact. energy: 0.180 local terms energy: -129.889897 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -303.375690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.375690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375690 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -88.551 Base-Backbone interact. energy: -1.202 local terms energy: -108.966280 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -20.478 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -174.270601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.270601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.270601 (E_RNA) where: Base-Base interactions energy: -58.881 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.438 local terms energy: -114.951746 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -164.008875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.008875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.008875 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -43.765 Base-Backbone interact. energy: -1.975 local terms energy: -93.425611 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.255 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -144.753847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.753847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.753847 (E_RNA) where: Base-Base interactions energy: -57.622 where: short stacking energy: -39.148 Base-Backbone interact. energy: 1.353 local terms energy: -88.485312 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: 14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -504.760349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760349 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -161.866 Base-Backbone interact. energy: -1.942 local terms energy: -171.902031 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -490.501227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.501227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.501227 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.428 local terms energy: -175.763131 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.177 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: 18 Temperature: 1.000000 Total energy: -420.749731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.749731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.749731 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -120.494 Base-Backbone interact. energy: 0.267 local terms energy: -142.091544 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -32.794 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -382.750187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.750187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750187 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -119.678 Base-Backbone interact. energy: -1.582 local terms energy: -156.576133 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -319.277029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.277029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.277029 (E_RNA) where: Base-Base interactions energy: -192.551 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.719 local terms energy: -126.006554 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -364.668233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.668233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.668233 (E_RNA) where: Base-Base interactions energy: -231.979 where: short stacking energy: -104.474 Base-Backbone interact. energy: 0.242 local terms energy: -132.930727 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -306.991032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.991032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.991032 (E_RNA) where: Base-Base interactions energy: -171.533 where: short stacking energy: -88.088 Base-Backbone interact. energy: -0.223 local terms energy: -135.235760 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -191.274987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.274987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.274987 (E_RNA) where: Base-Base interactions energy: -71.965 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.583 local terms energy: -118.727384 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -222.597096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.597096 (E_RNA) where: Base-Base interactions energy: -114.400 where: short stacking energy: -57.994 Base-Backbone interact. energy: 1.554 local terms energy: -109.751256 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -152.155356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.155356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.155356 (E_RNA) where: Base-Base interactions energy: -56.295 where: short stacking energy: -43.631 Base-Backbone interact. energy: 0.031 local terms energy: -95.891958 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -506.802049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802049 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.045 local terms energy: -171.540312 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -41.462 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -491.393354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.393354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.393354 (E_RNA) where: Base-Base interactions energy: -323.279 where: short stacking energy: -156.894 Base-Backbone interact. energy: 0.974 local terms energy: -169.088234 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -427.293922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.293922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.293922 (E_RNA) where: Base-Base interactions energy: -267.257 where: short stacking energy: -119.904 Base-Backbone interact. energy: 1.838 local terms energy: -161.875208 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -28.571 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -401.099231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.099231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.099231 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -119.552 Base-Backbone interact. energy: -1.453 local terms energy: -151.578440 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -31.552 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: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -330.438318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.438318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.438318 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.301 local terms energy: -152.574430 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -368.876822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.876822 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -107.769 Base-Backbone interact. energy: -1.066 local terms energy: -136.536701 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -362.784606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.784606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.784606 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -101.201 Base-Backbone interact. energy: -2.339 local terms energy: -132.806362 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -24.515 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -240.565578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.565578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.565578 (E_RNA) where: Base-Base interactions energy: -131.970 where: short stacking energy: -72.932 Base-Backbone interact. energy: 0.320 local terms energy: -108.915277 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -150.088161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.088161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.088161 (E_RNA) where: Base-Base interactions energy: -50.441 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.654 local terms energy: -98.992772 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -151.569578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.569578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.569578 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -44.411 Base-Backbone interact. energy: 0.389 local terms energy: -106.650324 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -1.739 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: -509.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.496755 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.261 local terms energy: -184.934461 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.017 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -489.482182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.482182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482182 (E_RNA) where: Base-Base interactions energy: -322.969 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.388 local terms energy: -166.125471 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -41.314 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: 20 Temperature: 1.000000 Total energy: -436.059329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.059329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.059329 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -137.422 Base-Backbone interact. energy: -1.540 local terms energy: -161.767948 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -428.353771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.353771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.353771 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.021 local terms energy: -150.137444 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -28.261 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -390.255892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255892 (E_RNA) where: Base-Base interactions energy: -252.763 where: short stacking energy: -117.975 Base-Backbone interact. energy: -1.164 local terms energy: -136.329132 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -304.233193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.233193 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.919 local terms energy: -134.615728 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -369.088288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.088288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088288 (E_RNA) where: Base-Base interactions energy: -229.121 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.359 local terms energy: -139.608186 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -260.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.082804 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.304 local terms energy: -94.166681 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -177.055554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.055554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.055554 (E_RNA) where: Base-Base interactions energy: -75.440 where: short stacking energy: -61.886 Base-Backbone interact. energy: 0.278 local terms energy: -101.894022 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -14.104 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -161.145222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.145222 (E_RNA) where: Base-Base interactions energy: -46.442 where: short stacking energy: -42.520 Base-Backbone interact. energy: 0.106 local terms energy: -114.809068 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -495.836172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836172 (E_RNA) where: Base-Base interactions energy: -323.078 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.287 local terms energy: -172.471140 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -46.650 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: 21 Temperature: 0.950000 Total energy: -486.632335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.632335 (E_RNA) where: Base-Base interactions energy: -325.657 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.335 local terms energy: -160.640701 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -445.929649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.929649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.929649 (E_RNA) where: Base-Base interactions energy: -282.404 where: short stacking energy: -138.244 Base-Backbone interact. energy: -1.587 local terms energy: -161.938478 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -421.402423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.402423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.402423 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.493 local terms energy: -151.589407 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -379.147680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.147680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.147680 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.318 local terms energy: -142.065476 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -364.430447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.430447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.430447 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.399 local terms energy: -122.592755 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.781 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: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -282.997421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.997421 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -91.781 Base-Backbone interact. energy: -1.062 local terms energy: -110.699191 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -306.763826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.763826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.763826 (E_RNA) where: Base-Base interactions energy: -192.593 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.478 local terms energy: -113.693240 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -21.941 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: 21 Temperature: 1.300000 Total energy: -167.840211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.840211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.840211 (E_RNA) where: Base-Base interactions energy: -78.380 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.534 local terms energy: -88.926184 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -11.656 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -138.445606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.445606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.445606 (E_RNA) where: Base-Base interactions energy: -40.907 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.569 local terms energy: -96.969458 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: 7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -520.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699875 (E_RNA) where: Base-Base interactions energy: -350.467 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.163 local terms energy: -170.069528 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -44.707 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -489.812887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.812887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.812887 (E_RNA) where: Base-Base interactions energy: -327.044 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.315 local terms energy: -162.454438 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -446.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.233742 (E_RNA) where: Base-Base interactions energy: -282.709 where: short stacking energy: -138.093 Base-Backbone interact. energy: 0.390 local terms energy: -163.914321 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.822 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -438.888129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.888129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.888129 (E_RNA) where: Base-Base interactions energy: -283.726 where: short stacking energy: -118.848 Base-Backbone interact. energy: -1.153 local terms energy: -154.008418 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.741 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -403.494165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.494165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.494165 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.527 local terms energy: -161.966797 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -376.965574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.965574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.965574 (E_RNA) where: Base-Base interactions energy: -239.617 where: short stacking energy: -119.586 Base-Backbone interact. energy: 1.952 local terms energy: -139.300388 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -335.285778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.285778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.285778 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.235 local terms energy: -146.105449 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -25.435 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -267.910383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.910383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.910383 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -73.806 Base-Backbone interact. energy: -1.720 local terms energy: -116.274226 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -173.097676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.097676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.097676 (E_RNA) where: Base-Base interactions energy: -69.717 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.516 local terms energy: -102.864645 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -9.428 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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -151.317349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.317349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.317349 (E_RNA) where: Base-Base interactions energy: -46.809 where: short stacking energy: -46.752 Base-Backbone interact. energy: -0.130 local terms energy: -104.378417 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: 0.220 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: 23 Temperature: 0.900000 Total energy: -534.438263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438263 (E_RNA) where: Base-Base interactions energy: -357.612 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.232 local terms energy: -176.594609 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.799 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -448.070638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.070638 (E_RNA) where: Base-Base interactions energy: -275.427 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.085 local terms energy: -172.558765 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -21.822 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -473.417404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417404 (E_RNA) where: Base-Base interactions energy: -322.799 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.146 local terms energy: -150.472456 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -439.964019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.964019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.964019 (E_RNA) where: Base-Base interactions energy: -282.476 where: short stacking energy: -138.356 Base-Backbone interact. energy: -1.268 local terms energy: -156.220225 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -405.707191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.707191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.707191 (E_RNA) where: Base-Base interactions energy: -254.719 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.037 local terms energy: -150.950826 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -29.402 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -357.228816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.228816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.228816 (E_RNA) where: Base-Base interactions energy: -219.807 where: short stacking energy: -110.434 Base-Backbone interact. energy: -1.074 local terms energy: -136.347710 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -355.190776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.190776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.190776 (E_RNA) where: Base-Base interactions energy: -220.647 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.917 local terms energy: -133.626565 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -26.640 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -291.044254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.044254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.044254 (E_RNA) where: Base-Base interactions energy: -169.209 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.252 local terms energy: -121.583120 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -174.642565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.642565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.642565 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.395 local terms energy: -100.327004 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -20.570 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -150.877418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.877418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.877418 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.065 local terms energy: -89.924687 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -0.175 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: 24 Temperature: 0.900000 Total energy: -528.507952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.507952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507952 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.321 local terms energy: -172.013365 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.142 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -460.784056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.784056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.784056 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -147.244 Base-Backbone interact. energy: -1.263 local terms energy: -173.448671 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -41.775 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: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -468.960730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.960730 (E_RNA) where: Base-Base interactions energy: -298.102 where: short stacking energy: -121.677 Base-Backbone interact. energy: -1.223 local terms energy: -169.635272 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -39.956 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -433.735235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.735235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.735235 (E_RNA) where: Base-Base interactions energy: -283.229 where: short stacking energy: -125.335 Base-Backbone interact. energy: -1.231 local terms energy: -149.275423 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -413.944766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.944766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.944766 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.444 local terms energy: -164.740738 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -29.178 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -388.214110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.214110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.214110 (E_RNA) where: Base-Base interactions energy: -245.276 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.675 local terms energy: -142.263746 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -388.219330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219330 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -130.153 Base-Backbone interact. energy: 1.140 local terms energy: -131.910059 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -272.401344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.401344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.401344 (E_RNA) where: Base-Base interactions energy: -148.289 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.453 local terms energy: -123.659295 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -160.607963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.607963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.607963 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -48.676 Base-Backbone interact. energy: 0.829 local terms energy: -103.658290 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -151.015992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.015992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.015992 (E_RNA) where: Base-Base interactions energy: -59.446 where: short stacking energy: -57.649 Base-Backbone interact. energy: 1.980 local terms energy: -93.549621 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -541.185408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185408 (E_RNA) where: Base-Base interactions energy: -360.448 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.007 local terms energy: -180.730583 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -462.226708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.226708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.226708 (E_RNA) where: Base-Base interactions energy: -284.670 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.389 local terms energy: -177.167979 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -486.325727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.325727 (E_RNA) where: Base-Base interactions energy: -322.566 where: short stacking energy: -137.889 Base-Backbone interact. energy: -1.153 local terms energy: -162.606933 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -35.918 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -401.494124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.494124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.494124 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.340 local terms energy: -146.094121 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -31.556 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -430.823332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.823332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.823332 (E_RNA) where: Base-Base interactions energy: -284.091 where: short stacking energy: -120.208 Base-Backbone interact. energy: -1.337 local terms energy: -145.395674 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -29.985 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: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -372.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.023887 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.038 local terms energy: -132.303427 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -28.595 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -358.117080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.117080 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -94.316 Base-Backbone interact. energy: -1.060 local terms energy: -141.769541 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -182.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.515115 (E_RNA) where: Base-Base interactions energy: -63.627 where: short stacking energy: -55.821 Base-Backbone interact. energy: -0.772 local terms energy: -118.115691 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -262.804051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.804051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.804051 (E_RNA) where: Base-Base interactions energy: -148.968 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.346 local terms energy: -113.489382 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -152.400558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.400558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.400558 (E_RNA) where: Base-Base interactions energy: -48.095 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.573 local terms energy: -103.732928 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -15.475 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -549.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512250 (E_RNA) where: Base-Base interactions energy: -368.009 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.420 local terms energy: -181.082851 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.927 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -459.382802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.382802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.382802 (E_RNA) where: Base-Base interactions energy: -291.023 where: short stacking energy: -151.579 Base-Backbone interact. energy: -1.194 local terms energy: -167.165144 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -481.146169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146169 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -133.238 Base-Backbone interact. energy: -1.067 local terms energy: -160.338745 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -37.114 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -407.583041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.583041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.583041 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.289 local terms energy: -157.408113 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -419.449860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.449860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.449860 (E_RNA) where: Base-Base interactions energy: -282.443 where: short stacking energy: -129.538 Base-Backbone interact. energy: 0.346 local terms energy: -137.352848 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.195 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -384.517115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.517115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.517115 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.743 local terms energy: -141.880126 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -29.472 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: 26 Temperature: 1.200000 Total energy: -362.109152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.109152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.109152 (E_RNA) where: Base-Base interactions energy: -234.795 where: short stacking energy: -119.716 Base-Backbone interact. energy: 1.266 local terms energy: -128.579738 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -9.152 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -171.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.527811 (E_RNA) where: Base-Base interactions energy: -61.413 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.870 local terms energy: -109.244219 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -296.869335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.869335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.869335 (E_RNA) where: Base-Base interactions energy: -164.834 where: short stacking energy: -98.799 Base-Backbone interact. energy: -0.131 local terms energy: -131.903895 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -23.805 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: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -174.991622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.991622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.991622 (E_RNA) where: Base-Base interactions energy: -67.416 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.220 local terms energy: -107.356120 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -545.149584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149584 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -171.947 Base-Backbone interact. energy: 0.206 local terms energy: -174.149924 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -47.335 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -494.881170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881170 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.864 local terms energy: -157.048975 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -462.597843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.597843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.597843 (E_RNA) where: Base-Base interactions energy: -285.733 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.229 local terms energy: -176.635303 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.481 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -442.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.438926 (E_RNA) where: Base-Base interactions energy: -286.039 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.374 local terms energy: -156.026091 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -30.318 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -396.369921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.369921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.369921 (E_RNA) where: Base-Base interactions energy: -235.675 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.427 local terms energy: -160.267651 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.470 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -363.517462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.517462 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -119.654 Base-Backbone interact. energy: 0.516 local terms energy: -126.133325 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -32.212 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: 27 Temperature: 1.200000 Total energy: -348.342323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.342323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.342323 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -98.626 Base-Backbone interact. energy: 0.150 local terms energy: -111.048051 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.846 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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -265.019523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.019523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.019523 (E_RNA) where: Base-Base interactions energy: -144.052 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.136 local terms energy: -120.831486 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -9.597 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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -160.156244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.156244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.156244 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.217 local terms energy: -102.077141 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: 2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -165.815631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815631 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -48.835 Base-Backbone interact. energy: -0.410 local terms energy: -91.263389 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -2.378 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: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -561.994360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994360 (E_RNA) where: Base-Base interactions energy: -380.865 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.286 local terms energy: -180.844055 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -52.369 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -499.459786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.459786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.459786 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -151.515 Base-Backbone interact. energy: 0.038 local terms energy: -165.654551 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -458.250895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.250895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250895 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -124.401 Base-Backbone interact. energy: -0.862 local terms energy: -158.377742 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -32.937 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: 28 Temperature: 1.050000 Total energy: -435.246265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.246265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.246265 (E_RNA) where: Base-Base interactions energy: -275.433 where: short stacking energy: -139.712 Base-Backbone interact. energy: 1.345 local terms energy: -161.158479 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -41.898 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -382.706056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.706056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.706056 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.839 local terms energy: -146.584678 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -379.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.860438 (E_RNA) where: Base-Base interactions energy: -239.042 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.291 local terms energy: -140.526790 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -28.451 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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -363.033152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.033152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.033152 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.963 local terms energy: -137.450649 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -271.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.577904 (E_RNA) where: Base-Base interactions energy: -147.628 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.240 local terms energy: -123.710055 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -160.883017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.883017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.883017 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -43.487 Base-Backbone interact. energy: -1.442 local terms energy: -84.936985 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: 8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -157.393132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.393132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.393132 (E_RNA) where: Base-Base interactions energy: -65.391 where: short stacking energy: -53.189 Base-Backbone interact. energy: 1.623 local terms energy: -93.625044 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: 2.343 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -565.585020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.585020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585020 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -169.843 Base-Backbone interact. energy: -1.079 local terms energy: -188.270527 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -52.907 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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -490.415571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.415571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.415571 (E_RNA) where: Base-Base interactions energy: -320.442 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.201 local terms energy: -169.772845 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.908 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -476.785401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785401 (E_RNA) where: Base-Base interactions energy: -327.265 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.850 local terms energy: -148.670569 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -36.747 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -417.408853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.408853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.408853 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -133.422 Base-Backbone interact. energy: 2.090 local terms energy: -160.865938 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -392.343920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343920 (E_RNA) where: Base-Base interactions energy: -241.988 where: short stacking energy: -125.302 Base-Backbone interact. energy: 0.296 local terms energy: -150.651374 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.450 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -365.620599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.620599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.620599 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.133 local terms energy: -136.765858 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -330.559116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.559116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.559116 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -99.273 Base-Backbone interact. energy: -2.068 local terms energy: -129.083631 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -162.390479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.390479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.390479 (E_RNA) where: Base-Base interactions energy: -71.901 where: short stacking energy: -44.192 Base-Backbone interact. energy: -1.027 local terms energy: -89.462888 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: 7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -257.804176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.804176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.804176 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -74.089 Base-Backbone interact. energy: 0.615 local terms energy: -107.975167 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -10.769 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -154.194500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.194500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.194500 (E_RNA) where: Base-Base interactions energy: -62.304 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.480 local terms energy: -91.410108 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.344308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344308 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.058 local terms energy: -182.893761 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -484.118406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.118406 (E_RNA) where: Base-Base interactions energy: -311.059 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.541 local terms energy: -172.518491 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -36.754 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -466.753768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.753768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.753768 (E_RNA) where: Base-Base interactions energy: -301.231 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.357 local terms energy: -165.165830 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -39.436 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -416.997639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.997639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.997639 (E_RNA) where: Base-Base interactions energy: -273.968 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.182 local terms energy: -142.847305 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -396.294557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.294557 (E_RNA) where: Base-Base interactions energy: -235.186 where: short stacking energy: -129.771 Base-Backbone interact. energy: -1.282 local terms energy: -159.826552 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -381.881205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.881205 (E_RNA) where: Base-Base interactions energy: -238.929 where: short stacking energy: -116.798 Base-Backbone interact. energy: 1.296 local terms energy: -144.248385 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.952 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -357.359480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.359480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.359480 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -101.789 Base-Backbone interact. energy: -0.369 local terms energy: -133.155664 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -185.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.545697 (E_RNA) where: Base-Base interactions energy: -81.535 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.537 local terms energy: -103.474186 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -272.206387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.206387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.206387 (E_RNA) where: Base-Base interactions energy: -148.370 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.826 local terms energy: -123.010471 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -15.737 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -148.469975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.469975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.469975 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.553 local terms energy: -96.583567 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: 6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -570.558941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558941 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -180.475 Base-Backbone interact. energy: -0.166 local terms energy: -175.539136 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -519.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.221258 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.714 local terms energy: -165.669680 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -41.125 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -470.154537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.154537 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -140.928 Base-Backbone interact. energy: 0.241 local terms energy: -158.086180 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -40.471 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -404.066916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.066916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066916 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -120.434 Base-Backbone interact. energy: 1.245 local terms energy: -157.526035 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -32.370 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -431.353341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353341 (E_RNA) where: Base-Base interactions energy: -274.684 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.743 local terms energy: -155.926298 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.300 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -352.404366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.404366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.404366 (E_RNA) where: Base-Base interactions energy: -211.790 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.434 local terms energy: -140.180059 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -363.760172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.760172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.760172 (E_RNA) where: Base-Base interactions energy: -226.444 where: short stacking energy: -113.830 Base-Backbone interact. energy: -0.352 local terms energy: -136.964605 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -278.311299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.311299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.311299 (E_RNA) where: Base-Base interactions energy: -153.917 where: short stacking energy: -82.150 Base-Backbone interact. energy: -1.147 local terms energy: -123.247114 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -162.601162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.601162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.601162 (E_RNA) where: Base-Base interactions energy: -63.269 where: short stacking energy: -58.380 Base-Backbone interact. energy: 0.767 local terms energy: -100.099298 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -147.256977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.256977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.256977 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -44.391 Base-Backbone interact. energy: -0.540 local terms energy: -102.326059 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -571.767413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767413 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.048 local terms energy: -186.478125 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -49.353 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: 32 Temperature: 0.950000 Total energy: -516.095848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095848 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -152.367 Base-Backbone interact. energy: -1.114 local terms energy: -172.535142 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -451.180728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180728 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.097 local terms energy: -154.390464 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -33.053 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -404.298298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.298298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.298298 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.487 local terms energy: -136.208982 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -409.506529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506529 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.641 local terms energy: -153.879834 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -356.315893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.315893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.315893 (E_RNA) where: Base-Base interactions energy: -221.722 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.377 local terms energy: -134.217375 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.339 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: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -355.363326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.363326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.363326 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.087 local terms energy: -120.635856 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -294.459603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.459603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.459603 (E_RNA) where: Base-Base interactions energy: -175.871 where: short stacking energy: -91.027 Base-Backbone interact. energy: 0.584 local terms energy: -119.172844 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -206.010211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.010211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.010211 (E_RNA) where: Base-Base interactions energy: -98.492 where: short stacking energy: -60.642 Base-Backbone interact. energy: 1.461 local terms energy: -108.978637 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -3.516 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -150.331425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.331425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.331425 (E_RNA) where: Base-Base interactions energy: -52.699 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.567 local terms energy: -97.065300 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -577.132127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132127 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.013 local terms energy: -181.780902 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -522.532648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.532648 (E_RNA) where: Base-Base interactions energy: -364.921 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.488 local terms energy: -157.122919 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -464.439177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.439177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.439177 (E_RNA) where: Base-Base interactions energy: -296.480 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.309 local terms energy: -167.650318 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.811 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -417.314405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.314405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.314405 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -146.011 Base-Backbone interact. energy: 0.262 local terms energy: -153.475936 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -392.181421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.181421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181421 (E_RNA) where: Base-Base interactions energy: -245.964 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.816 local terms energy: -145.401446 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -360.850180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850180 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -118.385 Base-Backbone interact. energy: 0.901 local terms energy: -137.989207 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -16.716 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -339.564703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.564703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.564703 (E_RNA) where: Base-Base interactions energy: -204.364 where: short stacking energy: -103.290 Base-Backbone interact. energy: 0.418 local terms energy: -135.618311 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.556 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -266.735018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.735018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.735018 (E_RNA) where: Base-Base interactions energy: -159.577 where: short stacking energy: -76.111 Base-Backbone interact. energy: -2.617 local terms energy: -104.541360 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -266.798913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.798913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.798913 (E_RNA) where: Base-Base interactions energy: -150.870 where: short stacking energy: -75.936 Base-Backbone interact. energy: -0.545 local terms energy: -115.384823 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -151.940419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.940419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.940419 (E_RNA) where: Base-Base interactions energy: -58.193 where: short stacking energy: -53.081 Base-Backbone interact. energy: -0.288 local terms energy: -93.459852 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -570.812376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812376 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.082 local terms energy: -177.164044 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -520.670608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.670608 (E_RNA) where: Base-Base interactions energy: -347.220 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.372 local terms energy: -172.078318 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -468.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692932 (E_RNA) where: Base-Base interactions energy: -311.031 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.347 local terms energy: -157.314723 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -396.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.822214 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.904 local terms energy: -153.624154 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -421.360261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.360261 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.970 local terms energy: -145.593155 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -34.441 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -386.924226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924226 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.962 local terms energy: -141.778821 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -24.295 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -347.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.580464 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.460 local terms energy: -123.523164 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -263.902156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.902156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.902156 (E_RNA) where: Base-Base interactions energy: -142.668 where: short stacking energy: -64.894 Base-Backbone interact. energy: 1.193 local terms energy: -122.427868 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.951 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -265.682329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.682329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.682329 (E_RNA) where: Base-Base interactions energy: -142.941 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.936 local terms energy: -121.805391 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -146.906740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.906740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.906740 (E_RNA) where: Base-Base interactions energy: -51.786 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.611 local terms energy: -94.509296 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: 4.370 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -589.166941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166941 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -184.332 Base-Backbone interact. energy: -0.009 local terms energy: -184.164059 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -514.160970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.160970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.160970 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.785 local terms energy: -171.428408 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -469.896812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.896812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.896812 (E_RNA) where: Base-Base interactions energy: -305.526 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.319 local terms energy: -164.051213 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -415.588789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.588789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588789 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -132.953 Base-Backbone interact. energy: -1.124 local terms energy: -148.286091 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -393.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.203063 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -127.451 Base-Backbone interact. energy: 0.080 local terms energy: -154.323134 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -385.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.114842 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -109.869 Base-Backbone interact. energy: -1.195 local terms energy: -139.513944 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -369.016940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.016940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.016940 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -98.046 Base-Backbone interact. energy: -1.190 local terms energy: -128.619681 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -275.605153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.605153 (E_RNA) where: Base-Base interactions energy: -152.592 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.497 local terms energy: -122.515340 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -18.676 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -244.866586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.866586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.866586 (E_RNA) where: Base-Base interactions energy: -121.002 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.822 local terms energy: -123.042105 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -6.373 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -139.393432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.393432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.393432 (E_RNA) where: Base-Base interactions energy: -54.066 where: short stacking energy: -41.657 Base-Backbone interact. energy: -0.997 local terms energy: -84.331033 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: 2.143 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: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -570.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700388 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.032 local terms energy: -183.301057 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -523.719084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719084 (E_RNA) where: Base-Base interactions energy: -352.007 where: short stacking energy: -139.739 Base-Backbone interact. energy: 0.288 local terms energy: -172.000188 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -37.490 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -452.103233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.103233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.103233 (E_RNA) where: Base-Base interactions energy: -293.988 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.496 local terms energy: -157.619849 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -427.253869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.253869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253869 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.459 local terms energy: -154.643851 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -419.563566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.563566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563566 (E_RNA) where: Base-Base interactions energy: -249.046 where: short stacking energy: -114.475 Base-Backbone interact. energy: -1.963 local terms energy: -168.554851 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -356.375987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375987 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -108.052 Base-Backbone interact. energy: -1.539 local terms energy: -133.113221 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -357.680145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.680145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680145 (E_RNA) where: Base-Base interactions energy: -238.231 where: short stacking energy: -106.720 Base-Backbone interact. energy: 3.735 local terms energy: -123.183979 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -281.843669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.843669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.843669 (E_RNA) where: Base-Base interactions energy: -158.765 where: short stacking energy: -88.389 Base-Backbone interact. energy: -0.176 local terms energy: -122.902331 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -265.376842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.376842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.376842 (E_RNA) where: Base-Base interactions energy: -152.766 where: short stacking energy: -79.688 Base-Backbone interact. energy: 0.018 local terms energy: -112.629506 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -158.071965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.071965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.071965 (E_RNA) where: Base-Base interactions energy: -68.551 where: short stacking energy: -55.884 Base-Backbone interact. energy: -1.703 local terms energy: -87.817439 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: 7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -586.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027615 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.426 local terms energy: -184.880677 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -517.234648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.234648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234648 (E_RNA) where: Base-Base interactions energy: -355.107 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.293 local terms energy: -161.835096 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -459.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.081496 (E_RNA) where: Base-Base interactions energy: -295.345 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.552 local terms energy: -163.184436 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -426.124359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.124359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.124359 (E_RNA) where: Base-Base interactions energy: -281.152 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.342 local terms energy: -144.630267 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -35.049 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -362.739642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.739642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.739642 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -108.709 Base-Backbone interact. energy: -1.972 local terms energy: -143.748971 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -363.963985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.963985 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.495 local terms energy: -135.162483 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -18.824 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -361.784852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.784852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.784852 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.571 local terms energy: -134.296981 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -264.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.720883 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.270 local terms energy: -121.315282 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -10.136 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -244.656912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.656912 (E_RNA) where: Base-Base interactions energy: -131.268 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.866 local terms energy: -112.522717 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -156.707155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.707155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.707155 (E_RNA) where: Base-Base interactions energy: -59.307 where: short stacking energy: -55.346 Base-Backbone interact. energy: 2.377 local terms energy: -99.777467 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -14.056 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: 38 Temperature: 0.900000 Total energy: -581.245776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245776 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.388 local terms energy: -177.986768 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -50.583 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: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -507.160039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.160039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160039 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.260 local terms energy: -163.380942 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -43.145 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -443.544909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.544909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544909 (E_RNA) where: Base-Base interactions energy: -283.654 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.514 local terms energy: -159.377260 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -447.925039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.925039 (E_RNA) where: Base-Base interactions energy: -298.523 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.510 local terms energy: -148.891641 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.358 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -375.675418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.675418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.675418 (E_RNA) where: Base-Base interactions energy: -234.604 where: short stacking energy: -114.043 Base-Backbone interact. energy: -1.290 local terms energy: -139.781542 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -382.471904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.471904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.471904 (E_RNA) where: Base-Base interactions energy: -247.353 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.069 local terms energy: -135.050166 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -27.909 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -363.985828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.985828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985828 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.029 local terms energy: -131.595668 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.021 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: 38 Temperature: 1.250000 Total energy: -276.590974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.590974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.590974 (E_RNA) where: Base-Base interactions energy: -171.164 where: short stacking energy: -94.141 Base-Backbone interact. energy: -0.050 local terms energy: -105.376718 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -294.022893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.022893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.022893 (E_RNA) where: Base-Base interactions energy: -181.222 where: short stacking energy: -85.132 Base-Backbone interact. energy: 0.430 local terms energy: -113.231360 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -170.484132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.484132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.484132 (E_RNA) where: Base-Base interactions energy: -73.396 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.627 local terms energy: -96.461194 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -568.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649621 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.088 local terms energy: -179.409794 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -504.549894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.549894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549894 (E_RNA) where: Base-Base interactions energy: -349.048 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.780 local terms energy: -154.721800 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -34.359 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -442.925737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.925737 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.782 local terms energy: -155.701796 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -28.737 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -470.414822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.414822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.414822 (E_RNA) where: Base-Base interactions energy: -312.074 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.592 local terms energy: -157.748850 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -362.981706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.981706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.981706 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -99.362 Base-Backbone interact. energy: -3.453 local terms energy: -142.507410 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -346.857492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857492 (E_RNA) where: Base-Base interactions energy: -208.203 where: short stacking energy: -109.822 Base-Backbone interact. energy: 0.972 local terms energy: -139.627221 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -357.365693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.365693 (E_RNA) where: Base-Base interactions energy: -211.580 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.578 local terms energy: -145.207082 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -289.377392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.377392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.377392 (E_RNA) where: Base-Base interactions energy: -169.757 where: short stacking energy: -106.859 Base-Backbone interact. energy: -0.741 local terms energy: -118.879152 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -270.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.347822 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -80.584 Base-Backbone interact. energy: -0.279 local terms energy: -117.072881 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -190.102450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.102450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.102450 (E_RNA) where: Base-Base interactions energy: -100.893 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.287 local terms energy: -88.922186 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: 0.840 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: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -564.462102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.462102 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.011 local terms energy: -184.023835 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -52.114 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -504.568550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.568550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568550 (E_RNA) where: Base-Base interactions energy: -345.553 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.547 local terms energy: -158.469040 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -22.953 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -482.874675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.874675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.874675 (E_RNA) where: Base-Base interactions energy: -306.739 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.024 local terms energy: -176.112304 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -45.431 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: 40 Temperature: 1.050000 Total energy: -439.685483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.685483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.685483 (E_RNA) where: Base-Base interactions energy: -287.687 where: short stacking energy: -135.298 Base-Backbone interact. energy: -1.686 local terms energy: -150.312626 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -387.852338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.852338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.852338 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.666 local terms energy: -143.905047 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -13.247 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -393.820181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.820181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.820181 (E_RNA) where: Base-Base interactions energy: -257.102 where: short stacking energy: -122.564 Base-Backbone interact. energy: -1.925 local terms energy: -134.794042 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -29.923 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -364.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827500 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.278 local terms energy: -121.590853 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -15.922 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -289.407796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.407796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.407796 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -87.185 Base-Backbone interact. energy: 0.058 local terms energy: -135.678922 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -22.053 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -246.186331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.186331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.186331 (E_RNA) where: Base-Base interactions energy: -136.930 where: short stacking energy: -65.569 Base-Backbone interact. energy: -1.816 local terms energy: -107.439845 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -170.271270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.271270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.271270 (E_RNA) where: Base-Base interactions energy: -60.315 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.495 local terms energy: -109.461902 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -561.766551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766551 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.990 local terms energy: -174.419902 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.800 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -492.573036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573036 (E_RNA) where: Base-Base interactions energy: -327.425 where: short stacking energy: -145.660 Base-Backbone interact. energy: -2.081 local terms energy: -163.066919 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -39.239 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -495.430359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.430359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.430359 (E_RNA) where: Base-Base interactions energy: -316.231 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.658 local terms energy: -178.540796 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -448.710336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.710336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.710336 (E_RNA) where: Base-Base interactions energy: -294.479 where: short stacking energy: -144.557 Base-Backbone interact. energy: 0.260 local terms energy: -154.490965 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -400.044963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.044963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.044963 (E_RNA) where: Base-Base interactions energy: -252.355 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.089 local terms energy: -147.601298 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -33.739 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -408.221059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.221059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.221059 (E_RNA) where: Base-Base interactions energy: -264.563 where: short stacking energy: -118.945 Base-Backbone interact. energy: -1.530 local terms energy: -142.128459 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -31.406 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -350.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.430658 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.193 local terms energy: -126.764793 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.519 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -267.995322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.995322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.995322 (E_RNA) where: Base-Base interactions energy: -140.508 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.505 local terms energy: -126.982776 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -250.706708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.706708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.706708 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.430 local terms energy: -111.805155 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -154.124493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.124493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.124493 (E_RNA) where: Base-Base interactions energy: -58.227 where: short stacking energy: -51.790 Base-Backbone interact. energy: 0.108 local terms energy: -96.005173 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -565.991937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991937 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.043 local terms energy: -185.604378 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -53.183 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: 42 Temperature: 0.950000 Total energy: -528.354858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.354858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.354858 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -148.296 Base-Backbone interact. energy: -1.383 local terms energy: -158.911950 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -501.091796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091796 (E_RNA) where: Base-Base interactions energy: -334.953 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.149 local terms energy: -165.989443 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -436.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.953541 (E_RNA) where: Base-Base interactions energy: -277.340 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.577 local terms energy: -159.036700 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -30.253 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -420.246600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.246600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.246600 (E_RNA) where: Base-Base interactions energy: -269.970 where: short stacking energy: -134.096 Base-Backbone interact. energy: -1.293 local terms energy: -148.983278 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -373.937045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.937045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937045 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.429 local terms energy: -139.088534 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -31.617 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -332.346064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.346064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.346064 (E_RNA) where: Base-Base interactions energy: -213.302 where: short stacking energy: -102.510 Base-Backbone interact. energy: -1.117 local terms energy: -117.926424 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -272.504937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.504937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.504937 (E_RNA) where: Base-Base interactions energy: -166.611 where: short stacking energy: -83.644 Base-Backbone interact. energy: 2.773 local terms energy: -108.666111 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -272.646933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.646933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.646933 (E_RNA) where: Base-Base interactions energy: -166.102 where: short stacking energy: -77.823 Base-Backbone interact. energy: 1.895 local terms energy: -108.440124 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -153.431377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.431377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.431377 (E_RNA) where: Base-Base interactions energy: -59.255 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.271 local terms energy: -93.905238 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -573.577885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577885 (E_RNA) where: Base-Base interactions energy: -399.652 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.061 local terms energy: -173.864554 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -516.537197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537197 (E_RNA) where: Base-Base interactions energy: -351.328 where: short stacking energy: -142.458 Base-Backbone interact. energy: -1.369 local terms energy: -163.840697 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -508.630798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630798 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.020 local terms energy: -171.468060 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -413.617666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.617666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.617666 (E_RNA) where: Base-Base interactions energy: -262.298 where: short stacking energy: -126.387 Base-Backbone interact. energy: -1.814 local terms energy: -149.505800 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -403.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357760 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.952 local terms energy: -137.547589 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -360.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.734152 (E_RNA) where: Base-Base interactions energy: -222.849 where: short stacking energy: -101.533 Base-Backbone interact. energy: 2.195 local terms energy: -140.079486 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -20.574 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: 43 Temperature: 1.200000 Total energy: -338.090561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.090561 (E_RNA) where: Base-Base interactions energy: -214.609 where: short stacking energy: -115.491 Base-Backbone interact. energy: 1.554 local terms energy: -125.035095 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -263.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511519 (E_RNA) where: Base-Base interactions energy: -149.435 where: short stacking energy: -84.145 Base-Backbone interact. energy: 0.470 local terms energy: -114.546314 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -271.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.814923 (E_RNA) where: Base-Base interactions energy: -145.867 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.287 local terms energy: -125.660111 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -151.355205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.355205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.355205 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -53.358 Base-Backbone interact. energy: 0.626 local terms energy: -96.772551 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -5.371 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: 44 Temperature: 0.900000 Total energy: -581.203325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203325 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -184.558 Base-Backbone interact. energy: -0.227 local terms energy: -176.568400 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -517.104265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.104265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104265 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -140.529 Base-Backbone interact. energy: -1.429 local terms energy: -158.676700 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -31.346 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -504.560741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.560741 (E_RNA) where: Base-Base interactions energy: -338.639 where: short stacking energy: -158.920 Base-Backbone interact. energy: -1.347 local terms energy: -164.574239 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -452.755773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.755773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.755773 (E_RNA) where: Base-Base interactions energy: -284.719 where: short stacking energy: -136.016 Base-Backbone interact. energy: -1.108 local terms energy: -166.929180 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -387.382631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.382631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.382631 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -125.977 Base-Backbone interact. energy: -0.164 local terms energy: -148.132267 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -34.582 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: 44 Temperature: 1.150000 Total energy: -403.115962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.115962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.115962 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.754 local terms energy: -139.391095 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -353.152752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.152752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152752 (E_RNA) where: Base-Base interactions energy: -206.833 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.988 local terms energy: -145.332233 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -289.603045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.603045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.603045 (E_RNA) where: Base-Base interactions energy: -164.805 where: short stacking energy: -89.137 Base-Backbone interact. energy: 0.186 local terms energy: -124.983831 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -268.589710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.589710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.589710 (E_RNA) where: Base-Base interactions energy: -145.148 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.308 local terms energy: -123.133242 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.146 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -151.053817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.053817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.053817 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.645 local terms energy: -101.230957 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: 9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -569.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978551 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.073 local terms energy: -170.764037 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.805 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -518.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.423518 (E_RNA) where: Base-Base interactions energy: -347.749 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.614 local terms energy: -170.060187 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -39.295 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -501.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.964459 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.912 local terms energy: -166.366190 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -439.057691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.057691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.057691 (E_RNA) where: Base-Base interactions energy: -276.437 where: short stacking energy: -125.504 Base-Backbone interact. energy: 0.188 local terms energy: -162.808669 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -40.934 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -384.296119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.296119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.296119 (E_RNA) where: Base-Base interactions energy: -237.330 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.211 local terms energy: -146.755516 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -390.214809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.214809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.214809 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -120.485 Base-Backbone interact. energy: 0.091 local terms energy: -142.667534 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -371.671881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671881 (E_RNA) where: Base-Base interactions energy: -239.787 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.207 local terms energy: -131.677910 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -283.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.305214 (E_RNA) where: Base-Base interactions energy: -158.837 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.678 local terms energy: -123.790269 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -272.106979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.106979 (E_RNA) where: Base-Base interactions energy: -148.507 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.252 local terms energy: -123.348013 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -26.394 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -153.371783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.371783 (E_RNA) where: Base-Base interactions energy: -54.255 where: short stacking energy: -42.855 Base-Backbone interact. energy: 1.168 local terms energy: -100.284977 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -9.935 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -582.673987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.673987 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.210 local terms energy: -181.695109 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -519.382057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382057 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -148.511 Base-Backbone interact. energy: 1.002 local terms energy: -172.337197 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -522.972610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972610 (E_RNA) where: Base-Base interactions energy: -346.895 where: short stacking energy: -166.406 Base-Backbone interact. energy: -1.348 local terms energy: -174.729759 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.388 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -429.715729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.715729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.715729 (E_RNA) where: Base-Base interactions energy: -275.610 where: short stacking energy: -116.203 Base-Backbone interact. energy: 0.939 local terms energy: -155.045312 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -25.101 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -377.567552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567552 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -121.741 Base-Backbone interact. energy: 0.147 local terms energy: -143.356898 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -397.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.358177 (E_RNA) where: Base-Base interactions energy: -253.403 where: short stacking energy: -120.910 Base-Backbone interact. energy: 3.530 local terms energy: -147.485105 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -383.391239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391239 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.901 local terms energy: -140.613918 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -289.178315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.178315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.178315 (E_RNA) where: Base-Base interactions energy: -157.662 where: short stacking energy: -88.222 Base-Backbone interact. energy: 0.103 local terms energy: -131.619275 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -266.531406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.531406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.531406 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -88.689 Base-Backbone interact. energy: 0.371 local terms energy: -109.743886 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -151.230616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.230616 (E_RNA) where: Base-Base interactions energy: -55.642 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.208 local terms energy: -95.380297 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -583.575292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575292 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.806 local terms energy: -184.730755 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -506.672839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.672839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.672839 (E_RNA) where: Base-Base interactions energy: -326.282 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.067 local terms energy: -180.324199 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -483.200205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.200205 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.724 local terms energy: -152.630372 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -427.908075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.908075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908075 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.142 local terms energy: -155.986425 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.837 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -352.119823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.119823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.119823 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.206 local terms energy: -136.876505 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -393.584825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.584825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.584825 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.138 local terms energy: -140.274923 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -26.159 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -383.995917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.995917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.995917 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -117.324 Base-Backbone interact. energy: -1.058 local terms energy: -141.456909 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -274.265635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.265635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.265635 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -81.341 Base-Backbone interact. energy: -0.051 local terms energy: -123.980019 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -11.743 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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -276.133721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.133721 (E_RNA) where: Base-Base interactions energy: -155.466 where: short stacking energy: -79.367 Base-Backbone interact. energy: 3.105 local terms energy: -123.772095 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -167.778207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.778207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778207 (E_RNA) where: Base-Base interactions energy: -63.334 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.829 local terms energy: -103.615246 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -572.857347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857347 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -182.281 Base-Backbone interact. energy: -0.060 local terms energy: -168.090603 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -529.843325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.843325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.843325 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -181.465 Base-Backbone interact. energy: -0.045 local terms energy: -166.995328 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -489.727402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.727402 (E_RNA) where: Base-Base interactions energy: -333.572 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.553 local terms energy: -155.602948 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -413.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816421 (E_RNA) where: Base-Base interactions energy: -256.563 where: short stacking energy: -139.755 Base-Backbone interact. energy: -1.564 local terms energy: -155.689678 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -21.203 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -391.261562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.261562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261562 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -121.825 Base-Backbone interact. energy: -1.302 local terms energy: -146.445704 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -27.918 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -351.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.297512 (E_RNA) where: Base-Base interactions energy: -218.443 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.109 local terms energy: -132.745370 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.019 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -351.946777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946777 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.342 local terms energy: -134.730995 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -20.468 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -264.309984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.309984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.309984 (E_RNA) where: Base-Base interactions energy: -146.754 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.290 local terms energy: -117.266397 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -273.566757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.566757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.566757 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -76.079 Base-Backbone interact. energy: -1.128 local terms energy: -120.628439 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -11.660 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -148.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.963992 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.423 local terms energy: -88.363113 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: 7.143 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -560.351504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351504 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.412 local terms energy: -175.802577 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -521.481947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481947 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -159.164 Base-Backbone interact. energy: 2.054 local terms energy: -182.502196 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -519.335779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.335779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.335779 (E_RNA) where: Base-Base interactions energy: -335.243 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.824 local terms energy: -183.269057 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -26.003 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -426.486638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.486638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.486638 (E_RNA) where: Base-Base interactions energy: -265.325 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.075 local terms energy: -161.086280 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -37.446 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -400.021000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.021000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.021000 (E_RNA) where: Base-Base interactions energy: -250.768 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.336 local terms energy: -148.917461 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -344.664791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.664791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.664791 (E_RNA) where: Base-Base interactions energy: -218.060 where: short stacking energy: -98.974 Base-Backbone interact. energy: -1.096 local terms energy: -125.508268 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -360.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.515179 (E_RNA) where: Base-Base interactions energy: -235.256 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.967 local terms energy: -124.292123 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -20.745 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -283.914770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.914770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.914770 (E_RNA) where: Base-Base interactions energy: -168.995 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.192 local terms energy: -114.727007 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -257.539416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.539416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.539416 (E_RNA) where: Base-Base interactions energy: -140.767 where: short stacking energy: -77.678 Base-Backbone interact. energy: -0.391 local terms energy: -116.381112 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -151.630065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.630065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.630065 (E_RNA) where: Base-Base interactions energy: -51.272 where: short stacking energy: -46.036 Base-Backbone interact. energy: 2.533 local terms energy: -102.891230 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -561.440469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440469 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.601 local terms energy: -174.564237 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -51.246 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -533.041286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041286 (E_RNA) where: Base-Base interactions energy: -358.308 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.167 local terms energy: -174.567074 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -484.744302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744302 (E_RNA) where: Base-Base interactions energy: -330.396 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.855 local terms energy: -153.493462 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -406.541056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.541056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.541056 (E_RNA) where: Base-Base interactions energy: -255.532 where: short stacking energy: -117.874 Base-Backbone interact. energy: 0.836 local terms energy: -151.844560 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.293 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: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -403.430826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.430826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.430826 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -115.968 Base-Backbone interact. energy: -1.862 local terms energy: -151.570488 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -361.538682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.538682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.538682 (E_RNA) where: Base-Base interactions energy: -220.927 where: short stacking energy: -92.385 Base-Backbone interact. energy: -1.239 local terms energy: -139.372951 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -23.500 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -339.031060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.031060 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.691 local terms energy: -119.743719 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -276.192699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.192699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.192699 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -82.536 Base-Backbone interact. energy: -1.172 local terms energy: -125.947108 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.817 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -260.920986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.920986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.920986 (E_RNA) where: Base-Base interactions energy: -134.318 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.577 local terms energy: -126.026268 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -142.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.413911 (E_RNA) where: Base-Base interactions energy: -44.785 where: short stacking energy: -39.847 Base-Backbone interact. energy: 1.601 local terms energy: -99.230027 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: 4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -571.096484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096484 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.136 local terms energy: -185.550623 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -531.865833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865833 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.439 local terms energy: -168.927100 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -467.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.408982 (E_RNA) where: Base-Base interactions energy: -314.453 where: short stacking energy: -136.091 Base-Backbone interact. energy: 1.492 local terms energy: -154.448732 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -418.216368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.216368 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -125.555 Base-Backbone interact. energy: -2.065 local terms energy: -165.433902 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -390.272094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.272094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.272094 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.178 local terms energy: -133.517127 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -355.799610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.799610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.799610 (E_RNA) where: Base-Base interactions energy: -221.825 where: short stacking energy: -102.463 Base-Backbone interact. energy: -1.547 local terms energy: -132.427599 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -368.780500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.780500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.780500 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -105.752 Base-Backbone interact. energy: -1.691 local terms energy: -136.408498 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -30.813 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -264.716125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.716125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.716125 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -87.492 Base-Backbone interact. energy: 0.589 local terms energy: -114.865002 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -253.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.477483 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.528 local terms energy: -112.512184 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -156.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.295766 (E_RNA) where: Base-Base interactions energy: -62.240 where: short stacking energy: -60.467 Base-Backbone interact. energy: -1.109 local terms energy: -92.946789 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -567.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017351 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.176 local terms energy: -180.372661 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -45.363 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -525.303425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.303425 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -156.195 Base-Backbone interact. energy: -1.237 local terms energy: -175.418530 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.347 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -470.305982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.305982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.305982 (E_RNA) where: Base-Base interactions energy: -304.932 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.300 local terms energy: -165.073565 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -404.047044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.047044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.047044 (E_RNA) where: Base-Base interactions energy: -253.060 where: short stacking energy: -120.141 Base-Backbone interact. energy: 0.129 local terms energy: -151.116112 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -411.148846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.148846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.148846 (E_RNA) where: Base-Base interactions energy: -248.207 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.075 local terms energy: -162.867376 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -377.325705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.325705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.325705 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.056 local terms energy: -151.287067 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -357.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.974825 (E_RNA) where: Base-Base interactions energy: -225.511 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.626 local terms energy: -131.837764 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.660 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -260.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849332 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -80.281 Base-Backbone interact. energy: 0.206 local terms energy: -114.443778 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -260.360154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.360154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.360154 (E_RNA) where: Base-Base interactions energy: -139.285 where: short stacking energy: -64.673 Base-Backbone interact. energy: -1.644 local terms energy: -119.431258 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -8.858 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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -148.125668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.125668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.125668 (E_RNA) where: Base-Base interactions energy: -56.089 where: short stacking energy: -47.823 Base-Backbone interact. energy: 1.297 local terms energy: -93.333704 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -564.895717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895717 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.173 local terms energy: -171.419112 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -531.340910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340910 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.106 local terms energy: -160.618082 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -458.694077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.694077 (E_RNA) where: Base-Base interactions energy: -294.866 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.169 local terms energy: -163.659750 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -400.445745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.445745 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.327 local terms energy: -158.435823 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -36.414 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -427.624015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.624015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.624015 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.795 local terms energy: -166.051542 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -372.667263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667263 (E_RNA) where: Base-Base interactions energy: -235.567 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.316 local terms energy: -136.784856 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -27.522 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -351.093706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.093706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.093706 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.828 local terms energy: -129.215819 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -274.223341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.223341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.223341 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.570 local terms energy: -125.992352 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -14.606 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -199.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.090391 (E_RNA) where: Base-Base interactions energy: -91.457 where: short stacking energy: -59.694 Base-Backbone interact. energy: -1.040 local terms energy: -106.593381 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -25.701 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -187.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181944 (E_RNA) where: Base-Base interactions energy: -87.141 where: short stacking energy: -58.405 Base-Backbone interact. energy: -2.040 local terms energy: -98.001057 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -570.492119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492119 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.624 local terms energy: -178.518848 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.074 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -544.601414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.601414 (E_RNA) where: Base-Base interactions energy: -361.388 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.002 local terms energy: -183.211910 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -54.211 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -480.170241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.170241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.170241 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -139.853 Base-Backbone interact. energy: -1.218 local terms energy: -162.924936 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -32.769 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -395.141974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.141974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.141974 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -132.791 Base-Backbone interact. energy: -1.343 local terms energy: -155.426711 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -382.121334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.121334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.121334 (E_RNA) where: Base-Base interactions energy: -238.665 where: short stacking energy: -120.890 Base-Backbone interact. energy: 0.258 local terms energy: -143.713673 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -398.382626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.382626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.382626 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.342 local terms energy: -140.275863 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -345.157537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157537 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -100.053 Base-Backbone interact. energy: 1.977 local terms energy: -142.949013 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -265.436317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.436317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.436317 (E_RNA) where: Base-Base interactions energy: -146.328 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.044 local terms energy: -119.063861 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -12.695 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -208.567169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.567169 (E_RNA) where: Base-Base interactions energy: -104.313 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.846 local terms energy: -103.408187 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -3.168 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -172.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.409261 (E_RNA) where: Base-Base interactions energy: -67.695 where: short stacking energy: -52.445 Base-Backbone interact. energy: 1.870 local terms energy: -106.584084 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -564.410117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410117 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.187 local terms energy: -187.803628 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.564 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -532.942490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942490 (E_RNA) where: Base-Base interactions energy: -356.917 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.277 local terms energy: -175.748292 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -485.906031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.906031 (E_RNA) where: Base-Base interactions energy: -331.480 where: short stacking energy: -147.156 Base-Backbone interact. energy: 1.752 local terms energy: -156.178160 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -402.191665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.191665 (E_RNA) where: Base-Base interactions energy: -256.407 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.905 local terms energy: -144.878950 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -386.175041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.175041 (E_RNA) where: Base-Base interactions energy: -237.191 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.145 local terms energy: -148.839782 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -376.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.379847 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.597 local terms energy: -142.362581 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -335.134693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134693 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.883 local terms energy: -132.628679 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -30.745 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: 55 Temperature: 1.250000 Total energy: -274.527605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.527605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.527605 (E_RNA) where: Base-Base interactions energy: -150.345 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.865 local terms energy: -123.317637 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.140 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -232.163969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.163969 (E_RNA) where: Base-Base interactions energy: -120.874 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.528 local terms energy: -110.761575 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -141.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.850610 (E_RNA) where: Base-Base interactions energy: -55.682 where: short stacking energy: -45.326 Base-Backbone interact. energy: 0.915 local terms energy: -87.083368 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -567.697598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697598 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.122 local terms energy: -184.409964 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -541.833773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.833773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.833773 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.738 local terms energy: -173.625710 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -460.711247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.711247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.711247 (E_RNA) where: Base-Base interactions energy: -299.685 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.787 local terms energy: -160.239240 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -36.879 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -406.178341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.178341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178341 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.463 local terms energy: -141.262475 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -385.693289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.693289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693289 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -127.663 Base-Backbone interact. energy: 0.505 local terms energy: -140.256892 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -34.808 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -388.422718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.422718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.422718 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -112.322 Base-Backbone interact. energy: -1.244 local terms energy: -134.057935 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -340.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.957574 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.461 local terms energy: -132.278328 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -26.764 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: 56 Temperature: 1.250000 Total energy: -275.370142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.370142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.370142 (E_RNA) where: Base-Base interactions energy: -154.978 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.378 local terms energy: -120.014800 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -274.089254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.089254 (E_RNA) where: Base-Base interactions energy: -172.582 where: short stacking energy: -98.232 Base-Backbone interact. energy: -1.024 local terms energy: -100.482796 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -168.694896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.694896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.694896 (E_RNA) where: Base-Base interactions energy: -77.083 where: short stacking energy: -50.411 Base-Backbone interact. energy: -1.149 local terms energy: -90.462554 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: 4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -560.472302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472302 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.103 local terms energy: -183.353892 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.503 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -544.168988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.168988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168988 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.110 local terms energy: -167.339817 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -45.418 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: 57 Temperature: 1.000000 Total energy: -481.901559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901559 (E_RNA) where: Base-Base interactions energy: -322.508 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.319 local terms energy: -159.075045 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -33.100 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -424.101543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.101543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.101543 (E_RNA) where: Base-Base interactions energy: -269.371 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.418 local terms energy: -154.312254 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -386.708413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.708413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.708413 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -106.961 Base-Backbone interact. energy: -1.006 local terms energy: -146.376617 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -30.754 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -372.540520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540520 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -107.886 Base-Backbone interact. energy: 0.196 local terms energy: -141.074279 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -333.533721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.533721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.533721 (E_RNA) where: Base-Base interactions energy: -194.400 where: short stacking energy: -93.237 Base-Backbone interact. energy: -0.507 local terms energy: -138.627072 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -18.020 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -277.485787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.485787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.485787 (E_RNA) where: Base-Base interactions energy: -151.441 where: short stacking energy: -81.683 Base-Backbone interact. energy: 1.889 local terms energy: -127.933705 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -254.175014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.175014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.175014 (E_RNA) where: Base-Base interactions energy: -140.908 where: short stacking energy: -65.304 Base-Backbone interact. energy: 0.845 local terms energy: -114.112140 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -158.594676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.594676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.594676 (E_RNA) where: Base-Base interactions energy: -70.770 where: short stacking energy: -37.155 Base-Backbone interact. energy: -1.279 local terms energy: -86.545239 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: 6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -566.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264795 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.606 local terms energy: -193.220054 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -540.830322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.830322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830322 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.578 local terms energy: -175.879801 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -447.352939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.352939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.352939 (E_RNA) where: Base-Base interactions energy: -296.197 where: short stacking energy: -122.457 Base-Backbone interact. energy: -1.522 local terms energy: -149.634682 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -33.334 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -441.016570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.016570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.016570 (E_RNA) where: Base-Base interactions energy: -275.222 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.467 local terms energy: -165.327986 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -407.337123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.337123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.337123 (E_RNA) where: Base-Base interactions energy: -251.420 where: short stacking energy: -123.096 Base-Backbone interact. energy: 1.224 local terms energy: -157.141023 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -33.499 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -372.154629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.154629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.154629 (E_RNA) where: Base-Base interactions energy: -227.923 where: short stacking energy: -116.741 Base-Backbone interact. energy: 1.030 local terms energy: -145.261599 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -328.696041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.696041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.696041 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -94.659 Base-Backbone interact. energy: 0.008 local terms energy: -137.184400 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -277.723245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.723245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.723245 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -79.928 Base-Backbone interact. energy: -1.082 local terms energy: -111.529223 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -264.798096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.798096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.798096 (E_RNA) where: Base-Base interactions energy: -149.799 where: short stacking energy: -70.158 Base-Backbone interact. energy: -2.223 local terms energy: -112.776457 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.356 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -183.114347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.114347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.114347 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -49.861 Base-Backbone interact. energy: -1.004 local terms energy: -106.793378 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -8.760 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -572.041855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041855 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.085 local terms energy: -177.633500 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.910 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: 59 Temperature: 0.950000 Total energy: -528.372335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372335 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.057 local terms energy: -167.551139 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -52.003 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: 59 Temperature: 1.000000 Total energy: -476.249368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.249368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249368 (E_RNA) where: Base-Base interactions energy: -310.752 where: short stacking energy: -145.491 Base-Backbone interact. energy: -1.035 local terms energy: -164.462407 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -401.474727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.474727 (E_RNA) where: Base-Base interactions energy: -263.581 where: short stacking energy: -126.582 Base-Backbone interact. energy: 0.801 local terms energy: -138.695052 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -421.925146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.925146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.925146 (E_RNA) where: Base-Base interactions energy: -285.637 where: short stacking energy: -118.856 Base-Backbone interact. energy: 2.262 local terms energy: -138.549964 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.673 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -367.287989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287989 (E_RNA) where: Base-Base interactions energy: -222.044 where: short stacking energy: -108.903 Base-Backbone interact. energy: -1.174 local terms energy: -144.070490 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.279 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -386.132200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132200 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.644 local terms energy: -133.489612 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -265.580844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.580844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.580844 (E_RNA) where: Base-Base interactions energy: -156.367 where: short stacking energy: -76.146 Base-Backbone interact. energy: 0.112 local terms energy: -109.325921 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -259.209950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.209950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.209950 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -69.828 Base-Backbone interact. energy: 1.404 local terms energy: -99.419276 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -169.593730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.593730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.593730 (E_RNA) where: Base-Base interactions energy: -69.010 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.450 local terms energy: -100.133836 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: 4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -565.779616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779616 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.159 local terms energy: -181.755402 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -51.295 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -539.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.542110 (E_RNA) where: Base-Base interactions energy: -361.836 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.569 local terms energy: -177.136548 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -53.262 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: 60 Temperature: 1.000000 Total energy: -466.747366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.747366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.747366 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -129.196 Base-Backbone interact. energy: 0.524 local terms energy: -153.669699 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -427.693248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693248 (E_RNA) where: Base-Base interactions energy: -273.481 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.928 local terms energy: -153.284317 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -389.427506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.427506 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.852 local terms energy: -144.384574 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -330.158095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.158095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.158095 (E_RNA) where: Base-Base interactions energy: -188.133 where: short stacking energy: -103.488 Base-Backbone interact. energy: -0.421 local terms energy: -141.603731 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -15.270 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -353.827457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827457 (E_RNA) where: Base-Base interactions energy: -215.419 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.744 local terms energy: -137.664125 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -267.702738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.702738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.702738 (E_RNA) where: Base-Base interactions energy: -145.593 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.336 local terms energy: -121.774375 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -10.394 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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -272.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.952405 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.572 local terms energy: -107.415062 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -9.054 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -168.668839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.668839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.668839 (E_RNA) where: Base-Base interactions energy: -77.874 where: short stacking energy: -39.688 Base-Backbone interact. energy: -0.176 local terms energy: -90.618341 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: 6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -565.826123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.826123 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.542 local terms energy: -169.301560 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -52.404 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -546.836414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.836414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836414 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.500 local terms energy: -188.069201 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -53.734 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: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -467.325548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.325548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.325548 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.588 local terms energy: -166.129047 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -407.892046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.892046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.892046 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -116.314 Base-Backbone interact. energy: -1.532 local terms energy: -145.648200 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -413.711388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.711388 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -121.450 Base-Backbone interact. energy: -1.697 local terms energy: -162.306610 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -357.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.549656 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -100.612 Base-Backbone interact. energy: -0.363 local terms energy: -126.144642 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -315.907995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.907995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907995 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -86.217 Base-Backbone interact. energy: -1.938 local terms energy: -127.595971 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -284.685692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.685692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.685692 (E_RNA) where: Base-Base interactions energy: -168.198 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.096 local terms energy: -116.391669 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -260.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.176200 (E_RNA) where: Base-Base interactions energy: -133.340 where: short stacking energy: -74.493 Base-Backbone interact. energy: -1.042 local terms energy: -125.794176 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.527 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -176.910249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.910249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.910249 (E_RNA) where: Base-Base interactions energy: -91.227 where: short stacking energy: -50.650 Base-Backbone interact. energy: 1.263 local terms energy: -86.946735 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.465 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -577.711904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.711904 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -180.931 Base-Backbone interact. energy: -0.146 local terms energy: -180.824799 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -535.390861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390861 (E_RNA) where: Base-Base interactions energy: -348.777 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.372 local terms energy: -186.242129 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -54.181 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -441.050275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.050275 (E_RNA) where: Base-Base interactions energy: -273.627 where: short stacking energy: -142.124 Base-Backbone interact. energy: 1.096 local terms energy: -168.519047 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -400.363707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.363707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.363707 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.725 local terms energy: -146.642316 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.247 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -385.844985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.844985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.844985 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -108.409 Base-Backbone interact. energy: -0.401 local terms energy: -139.555968 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -368.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.948841 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -105.337 Base-Backbone interact. energy: 3.409 local terms energy: -134.607395 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -19.973 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -294.567909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.567909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.567909 (E_RNA) where: Base-Base interactions energy: -168.518 where: short stacking energy: -101.877 Base-Backbone interact. energy: 0.706 local terms energy: -126.756090 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -296.965565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965565 (E_RNA) where: Base-Base interactions energy: -177.921 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.166 local terms energy: -118.878551 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -275.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.520911 (E_RNA) where: Base-Base interactions energy: -150.909 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.948 local terms energy: -123.664299 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -143.917773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917773 (E_RNA) where: Base-Base interactions energy: -56.561 where: short stacking energy: -44.061 Base-Backbone interact. energy: -1.460 local terms energy: -85.896890 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.274 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: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -568.072733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.072733 (E_RNA) where: Base-Base interactions energy: -386.971 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.611 local terms energy: -180.491248 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -540.863619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863619 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -155.848 Base-Backbone interact. energy: 0.168 local terms energy: -178.901765 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -437.483441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.483441 (E_RNA) where: Base-Base interactions energy: -273.438 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.343 local terms energy: -163.701752 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.168 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -380.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340192 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -102.351 Base-Backbone interact. energy: 1.835 local terms energy: -137.740542 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -395.735383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.735383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.735383 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -125.337 Base-Backbone interact. energy: 2.521 local terms energy: -148.567124 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.101 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: 63 Temperature: 1.150000 Total energy: -356.932916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.932916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.932916 (E_RNA) where: Base-Base interactions energy: -217.416 where: short stacking energy: -97.384 Base-Backbone interact. energy: -2.373 local terms energy: -137.143135 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -19.063 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -279.138223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.138223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138223 (E_RNA) where: Base-Base interactions energy: -170.121 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.361 local terms energy: -108.656652 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -251.004475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.004475 (E_RNA) where: Base-Base interactions energy: -139.634 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.118 local terms energy: -111.252271 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -235.454838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.454838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.454838 (E_RNA) where: Base-Base interactions energy: -126.718 where: short stacking energy: -65.837 Base-Backbone interact. energy: 0.488 local terms energy: -109.225373 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -150.955325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.955325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.955325 (E_RNA) where: Base-Base interactions energy: -60.630 where: short stacking energy: -52.523 Base-Backbone interact. energy: -0.506 local terms energy: -89.818992 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: 3.259 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: 64 Temperature: 0.900000 Total energy: -578.565569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565569 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.169 local terms energy: -187.181841 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.654 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -540.562864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.562864 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -159.068 Base-Backbone interact. energy: 0.030 local terms energy: -181.176214 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.094 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -390.100496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.100496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.100496 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -113.589 Base-Backbone interact. energy: 1.952 local terms energy: -148.778448 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -28.549 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -400.675456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.675456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.675456 (E_RNA) where: Base-Base interactions energy: -252.672 where: short stacking energy: -116.319 Base-Backbone interact. energy: 0.570 local terms energy: -148.574091 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -31.667 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: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -386.497114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.497114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.497114 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.130 local terms energy: -143.935073 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -373.353045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.353045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.353045 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.754 local terms energy: -131.732757 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -294.024881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.024881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.024881 (E_RNA) where: Base-Base interactions energy: -172.376 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.774 local terms energy: -120.875229 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -219.670437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.670437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.670437 (E_RNA) where: Base-Base interactions energy: -115.358 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.794 local terms energy: -103.518591 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -264.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.866444 (E_RNA) where: Base-Base interactions energy: -151.602 where: short stacking energy: -86.529 Base-Backbone interact. energy: 0.139 local terms energy: -113.403642 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -149.331128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.331128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.331128 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.260 local terms energy: -100.959976 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -1.603 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: 65 Temperature: 0.900000 Total energy: -576.484494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484494 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -178.851 Base-Backbone interact. energy: -0.356 local terms energy: -189.012573 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -537.483586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483586 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.467 local terms energy: -177.739255 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -54.188 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -428.598095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.598095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.598095 (E_RNA) where: Base-Base interactions energy: -276.394 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.117 local terms energy: -152.087013 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.163 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -408.177400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.177400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.177400 (E_RNA) where: Base-Base interactions energy: -261.585 where: short stacking energy: -134.678 Base-Backbone interact. energy: 1.664 local terms energy: -148.256513 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -16.721 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -391.681377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.681377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.681377 (E_RNA) where: Base-Base interactions energy: -238.151 where: short stacking energy: -135.371 Base-Backbone interact. energy: 4.216 local terms energy: -157.745857 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -344.370322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.370322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.370322 (E_RNA) where: Base-Base interactions energy: -211.722 where: short stacking energy: -96.633 Base-Backbone interact. energy: 0.785 local terms energy: -133.432935 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -16.114 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -284.806766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.806766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.806766 (E_RNA) where: Base-Base interactions energy: -146.972 where: short stacking energy: -72.915 Base-Backbone interact. energy: -0.095 local terms energy: -137.739520 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -15.557 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -279.760488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.760488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.760488 (E_RNA) where: Base-Base interactions energy: -146.301 where: short stacking energy: -86.637 Base-Backbone interact. energy: -0.197 local terms energy: -133.262455 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -211.666426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.666426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.666426 (E_RNA) where: Base-Base interactions energy: -99.638 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.996 local terms energy: -111.032140 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -188.545120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.545120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.545120 (E_RNA) where: Base-Base interactions energy: -76.093 where: short stacking energy: -58.431 Base-Backbone interact. energy: -0.409 local terms energy: -112.043350 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -575.365812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365812 (E_RNA) where: Base-Base interactions energy: -391.881 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.111 local terms energy: -183.373400 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.595 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -531.396575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396575 (E_RNA) where: Base-Base interactions energy: -357.905 where: short stacking energy: -159.222 Base-Backbone interact. energy: -1.202 local terms energy: -172.289638 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -423.494161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.494161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.494161 (E_RNA) where: Base-Base interactions energy: -268.268 where: short stacking energy: -124.574 Base-Backbone interact. energy: -0.605 local terms energy: -154.620964 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.961 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -410.151774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.151774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.151774 (E_RNA) where: Base-Base interactions energy: -257.907 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.460 local terms energy: -151.784524 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -21.158 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -401.226505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.226505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.226505 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.078 local terms energy: -146.830605 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -354.758271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.758271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758271 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -110.734 Base-Backbone interact. energy: -2.141 local terms energy: -128.442173 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.618 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -289.341945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.341945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.341945 (E_RNA) where: Base-Base interactions energy: -176.421 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.391 local terms energy: -112.529736 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -13.803 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -288.993100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.993100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993100 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.502 local terms energy: -111.264046 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -177.517515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.517515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.517515 (E_RNA) where: Base-Base interactions energy: -78.051 where: short stacking energy: -46.974 Base-Backbone interact. energy: 0.264 local terms energy: -99.730723 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -14.160 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -161.679208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.679208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.679208 (E_RNA) where: Base-Base interactions energy: -60.844 where: short stacking energy: -60.844 Base-Backbone interact. energy: -0.067 local terms energy: -100.768352 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -572.580493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580493 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.249 local terms energy: -184.239582 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -527.725767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.725767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725767 (E_RNA) where: Base-Base interactions energy: -350.002 where: short stacking energy: -153.164 Base-Backbone interact. energy: 0.534 local terms energy: -178.256991 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -53.094 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -430.248050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.248050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.248050 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.473 local terms energy: -151.907839 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -34.129 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -427.317104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.317104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.317104 (E_RNA) where: Base-Base interactions energy: -271.529 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.106 local terms energy: -155.681889 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -35.986 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -392.948531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948531 (E_RNA) where: Base-Base interactions energy: -252.054 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.449 local terms energy: -140.445060 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -29.663 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -337.152763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.152763 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.630 local terms energy: -124.629941 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -293.620333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.620333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.620333 (E_RNA) where: Base-Base interactions energy: -163.473 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.494 local terms energy: -129.653440 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -296.940798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.940798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.940798 (E_RNA) where: Base-Base interactions energy: -179.677 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.645 local terms energy: -116.618832 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -161.866900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.866900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.866900 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -53.323 Base-Backbone interact. energy: -0.690 local terms energy: -89.883985 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: 0.086 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -152.660964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.660964 (E_RNA) where: Base-Base interactions energy: -60.088 where: short stacking energy: -42.239 Base-Backbone interact. energy: -0.512 local terms energy: -92.060773 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 4.955 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -568.865384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865384 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -174.307 Base-Backbone interact. energy: -1.001 local terms energy: -192.546218 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -51.983 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -523.710391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710391 (E_RNA) where: Base-Base interactions energy: -347.413 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.915 local terms energy: -175.382576 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.482 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -484.544447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.544447 (E_RNA) where: Base-Base interactions energy: -317.837 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.178 local terms energy: -166.529892 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -434.478285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.478285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.478285 (E_RNA) where: Base-Base interactions energy: -279.565 where: short stacking energy: -114.979 Base-Backbone interact. energy: -1.412 local terms energy: -153.502006 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -425.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.189708 (E_RNA) where: Base-Base interactions energy: -279.239 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.110 local terms energy: -145.840311 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -342.169823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.169823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.169823 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.450 local terms energy: -139.054748 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -17.717 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -302.851401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.851401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.851401 (E_RNA) where: Base-Base interactions energy: -160.233 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.234 local terms energy: -142.385208 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -19.768 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: 68 Temperature: 1.250000 Total energy: -284.269436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.269436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.269436 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.217 local terms energy: -119.670423 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -172.818447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.818447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.818447 (E_RNA) where: Base-Base interactions energy: -53.664 where: short stacking energy: -53.750 Base-Backbone interact. energy: 0.940 local terms energy: -120.094251 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -152.615021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.615021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.615021 (E_RNA) where: Base-Base interactions energy: -42.536 where: short stacking energy: -39.347 Base-Backbone interact. energy: 0.539 local terms energy: -110.617261 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -560.067856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067856 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.892 local terms energy: -175.301605 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -523.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070227 (E_RNA) where: Base-Base interactions energy: -346.047 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.034 local terms energy: -176.989389 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -475.054028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.054028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.054028 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -151.365 Base-Backbone interact. energy: 1.893 local terms energy: -164.862205 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.591 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -436.360152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.360152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.360152 (E_RNA) where: Base-Base interactions energy: -275.818 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.297 local terms energy: -160.245318 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -27.862 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -389.082773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082773 (E_RNA) where: Base-Base interactions energy: -253.101 where: short stacking energy: -111.837 Base-Backbone interact. energy: 5.743 local terms energy: -141.724929 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -365.319866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.319866 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.652 local terms energy: -129.541886 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -283.268956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.268956 (E_RNA) where: Base-Base interactions energy: -177.840 where: short stacking energy: -81.121 Base-Backbone interact. energy: 0.175 local terms energy: -105.604455 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -1.573 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -289.088548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088548 (E_RNA) where: Base-Base interactions energy: -172.524 where: short stacking energy: -80.940 Base-Backbone interact. energy: -1.425 local terms energy: -115.139152 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -17.337 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -152.134968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.134968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.134968 (E_RNA) where: Base-Base interactions energy: -47.186 where: short stacking energy: -42.539 Base-Backbone interact. energy: 2.039 local terms energy: -106.987508 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -155.961966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.961966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.961966 (E_RNA) where: Base-Base interactions energy: -51.230 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.560 local terms energy: -104.172199 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: 0.844 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -560.807753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.807753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807753 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.840 local terms energy: -179.011569 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.698 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -535.088476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.088476 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.091 local terms energy: -164.369206 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -438.294129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.294129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.294129 (E_RNA) where: Base-Base interactions energy: -281.016 where: short stacking energy: -132.728 Base-Backbone interact. energy: -0.291 local terms energy: -156.986875 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -469.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119115 (E_RNA) where: Base-Base interactions energy: -312.155 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.264 local terms energy: -156.700409 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -414.581777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.581777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.581777 (E_RNA) where: Base-Base interactions energy: -271.087 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.088 local terms energy: -143.406930 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -348.398151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.398151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398151 (E_RNA) where: Base-Base interactions energy: -204.665 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.886 local terms energy: -142.847184 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -24.760 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -310.580784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.580784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.580784 (E_RNA) where: Base-Base interactions energy: -186.244 where: short stacking energy: -85.955 Base-Backbone interact. energy: -0.466 local terms energy: -123.871165 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -261.156568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.156568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.156568 (E_RNA) where: Base-Base interactions energy: -141.310 where: short stacking energy: -78.367 Base-Backbone interact. energy: 1.142 local terms energy: -120.988874 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -231.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.830496 (E_RNA) where: Base-Base interactions energy: -128.297 where: short stacking energy: -59.074 Base-Backbone interact. energy: 0.093 local terms energy: -103.626846 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -7.078 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -149.636414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.636414 (E_RNA) where: Base-Base interactions energy: -49.077 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.585 local terms energy: -99.973994 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -0.030 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: 71 Temperature: 0.900000 Total energy: -574.365909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365909 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.260 local terms energy: -180.295654 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -544.941183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941183 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.702 local terms energy: -181.417019 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -54.803 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -416.166639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.166639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.166639 (E_RNA) where: Base-Base interactions energy: -255.875 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.686 local terms energy: -159.605203 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -34.282 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -464.508456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.508456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.508456 (E_RNA) where: Base-Base interactions energy: -301.304 where: short stacking energy: -139.410 Base-Backbone interact. energy: -1.024 local terms energy: -162.180437 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -394.269655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.269655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.269655 (E_RNA) where: Base-Base interactions energy: -259.523 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.138 local terms energy: -134.608344 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -387.910588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.910588 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -128.564 Base-Backbone interact. energy: 0.176 local terms energy: -132.987683 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -35.681 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -280.651930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.651930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.651930 (E_RNA) where: Base-Base interactions energy: -162.187 where: short stacking energy: -84.185 Base-Backbone interact. energy: -0.616 local terms energy: -117.848922 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -16.276 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -311.872345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.872345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.872345 (E_RNA) where: Base-Base interactions energy: -194.807 where: short stacking energy: -83.043 Base-Backbone interact. energy: 0.008 local terms energy: -117.073217 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -266.364690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.364690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364690 (E_RNA) where: Base-Base interactions energy: -168.420 where: short stacking energy: -92.133 Base-Backbone interact. energy: 3.625 local terms energy: -101.570026 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -15.995 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: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -145.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.575852 (E_RNA) where: Base-Base interactions energy: -52.494 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.466 local terms energy: -92.615778 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -546.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483385 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.195 local terms energy: -173.788419 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -554.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556765 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -171.791 Base-Backbone interact. energy: -1.652 local terms energy: -178.992243 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -479.603961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.603961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.603961 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.144 local terms energy: -176.108718 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -418.325027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.325027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.325027 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -126.615 Base-Backbone interact. energy: -1.049 local terms energy: -152.800167 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -388.181770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.181770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.181770 (E_RNA) where: Base-Base interactions energy: -241.974 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.219 local terms energy: -145.989189 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -365.604488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.604488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.604488 (E_RNA) where: Base-Base interactions energy: -207.891 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.627 local terms energy: -157.086268 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -26.594 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -351.655888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.655888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655888 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -94.282 Base-Backbone interact. energy: 1.999 local terms energy: -139.900161 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -14.832 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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -233.131171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.131171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131171 (E_RNA) where: Base-Base interactions energy: -119.933 where: short stacking energy: -69.405 Base-Backbone interact. energy: 8.204 local terms energy: -121.402119 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -259.320536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.320536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.320536 (E_RNA) where: Base-Base interactions energy: -142.850 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.540 local terms energy: -115.930018 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -13.489 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -154.696861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.696861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.696861 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -55.348 Base-Backbone interact. energy: 1.156 local terms energy: -87.357470 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -9.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -562.305351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305351 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.645 local terms energy: -182.682294 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -562.424083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424083 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.004 local terms energy: -177.114667 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -475.627717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.627717 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.992 local terms energy: -165.480316 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -415.424898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.424898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.424898 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -131.175 Base-Backbone interact. energy: -0.708 local terms energy: -165.200394 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -40.446 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -381.258965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258965 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -108.285 Base-Backbone interact. energy: 1.161 local terms energy: -146.024732 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -25.072 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -370.419503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.419503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.419503 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -99.209 Base-Backbone interact. energy: -1.293 local terms energy: -139.148719 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -347.431723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.431723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.431723 (E_RNA) where: Base-Base interactions energy: -216.663 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.457 local terms energy: -130.311968 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -264.058357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.058357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.058357 (E_RNA) where: Base-Base interactions energy: -152.788 where: short stacking energy: -80.804 Base-Backbone interact. energy: 0.610 local terms energy: -111.880081 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -12.798 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -214.565389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565389 (E_RNA) where: Base-Base interactions energy: -131.882 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.689 local terms energy: -81.994678 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -157.293331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.293331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.293331 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.626 local terms energy: -91.780719 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -7.868 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -562.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727003 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.023 local terms energy: -186.049793 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -51.869 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -544.069412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069412 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.182 local terms energy: -179.443290 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.599 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -466.352142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.352142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.352142 (E_RNA) where: Base-Base interactions energy: -309.505 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.164 local terms energy: -156.683079 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -413.913832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.913832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.913832 (E_RNA) where: Base-Base interactions energy: -257.245 where: short stacking energy: -141.026 Base-Backbone interact. energy: -0.209 local terms energy: -156.459184 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -366.056644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.056644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.056644 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -111.078 Base-Backbone interact. energy: 0.563 local terms energy: -141.069264 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -358.250629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.250629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.250629 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.538 local terms energy: -120.257766 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -22.744 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: 74 Temperature: 1.200000 Total energy: -358.664540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664540 (E_RNA) where: Base-Base interactions energy: -210.011 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.422 local terms energy: -148.231931 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -260.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.283099 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.818 local terms energy: -106.369080 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.829 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -170.357565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.357565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.357565 (E_RNA) where: Base-Base interactions energy: -71.096 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.095 local terms energy: -99.165869 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -194.877886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.877886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.877886 (E_RNA) where: Base-Base interactions energy: -90.432 where: short stacking energy: -49.485 Base-Backbone interact. energy: 0.832 local terms energy: -105.277296 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -578.172057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172057 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.464 local terms energy: -180.836484 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -539.308357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.308357 (E_RNA) where: Base-Base interactions energy: -369.371 where: short stacking energy: -150.326 Base-Backbone interact. energy: 0.035 local terms energy: -169.972154 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -477.217174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.217174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.217174 (E_RNA) where: Base-Base interactions energy: -316.725 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.276 local terms energy: -160.215455 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -41.387 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -416.977817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.977817 (E_RNA) where: Base-Base interactions energy: -264.139 where: short stacking energy: -118.669 Base-Backbone interact. energy: 0.226 local terms energy: -153.064346 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -27.533 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -379.405793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.405793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.405793 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.423 local terms energy: -137.424098 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -366.678875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.678875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678875 (E_RNA) where: Base-Base interactions energy: -219.439 where: short stacking energy: -112.987 Base-Backbone interact. energy: -1.234 local terms energy: -146.006407 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -354.387635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.387635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.387635 (E_RNA) where: Base-Base interactions energy: -219.360 where: short stacking energy: -110.427 Base-Backbone interact. energy: -1.789 local terms energy: -133.238817 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -267.267854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.267854 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -82.176 Base-Backbone interact. energy: 0.179 local terms energy: -123.261202 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -24.029 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -162.242085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.242085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.242085 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -57.549 Base-Backbone interact. energy: -0.504 local terms energy: -100.947693 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: 6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -177.846134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.846134 (E_RNA) where: Base-Base interactions energy: -71.972 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.485 local terms energy: -105.389634 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -561.589687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589687 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.483 local terms energy: -187.736016 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -54.197 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: 76 Temperature: 0.950000 Total energy: -556.738601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738601 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.359 local terms energy: -176.707026 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -483.290779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.290779 (E_RNA) where: Base-Base interactions energy: -319.652 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.645 local terms energy: -162.993363 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -44.799 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -371.791995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.791995 (E_RNA) where: Base-Base interactions energy: -237.862 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.622 local terms energy: -133.308241 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -399.743312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.743312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743312 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.408 local terms energy: -144.020020 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -385.112338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.112338 (E_RNA) where: Base-Base interactions energy: -243.091 where: short stacking energy: -107.453 Base-Backbone interact. energy: 0.461 local terms energy: -142.482431 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -294.078165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.078165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078165 (E_RNA) where: Base-Base interactions energy: -171.498 where: short stacking energy: -92.069 Base-Backbone interact. energy: 0.347 local terms energy: -122.927102 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -334.744155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.744155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.744155 (E_RNA) where: Base-Base interactions energy: -210.884 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.258 local terms energy: -123.601958 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -16.910 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -170.812874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.812874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.812874 (E_RNA) where: Base-Base interactions energy: -86.365 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.607 local terms energy: -83.840925 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -165.028017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.028017 (E_RNA) where: Base-Base interactions energy: -57.606 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.370 local terms energy: -107.051461 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -557.476975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.476975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476975 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.354 local terms energy: -182.523446 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -53.571 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -551.160099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160099 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.710 local terms energy: -171.372600 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.118 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -470.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.246391 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -134.993 Base-Backbone interact. energy: 2.075 local terms energy: -166.741642 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.299 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -417.412625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.412625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.412625 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -122.848 Base-Backbone interact. energy: 1.289 local terms energy: -151.867359 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -380.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.000190 (E_RNA) where: Base-Base interactions energy: -231.449 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.086 local terms energy: -148.464769 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -379.754578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.754578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754578 (E_RNA) where: Base-Base interactions energy: -240.462 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.366 local terms energy: -138.926560 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -286.974559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.974559 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -89.476 Base-Backbone interact. energy: -1.033 local terms energy: -127.693828 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.413 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -339.327431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.327431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.327431 (E_RNA) where: Base-Base interactions energy: -223.484 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.849 local terms energy: -114.993611 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -162.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.019325 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -44.975 Base-Backbone interact. energy: 0.884 local terms energy: -111.990012 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -192.601311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.601311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.601311 (E_RNA) where: Base-Base interactions energy: -99.656 where: short stacking energy: -62.066 Base-Backbone interact. energy: -0.851 local terms energy: -92.094719 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -566.944967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944967 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.968 local terms energy: -189.372140 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -45.615 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -536.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253656 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.386 local terms energy: -181.289754 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -477.022263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.022263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022263 (E_RNA) where: Base-Base interactions energy: -312.857 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.349 local terms energy: -163.816221 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -436.058475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.058475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.058475 (E_RNA) where: Base-Base interactions energy: -279.012 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.453 local terms energy: -156.593637 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -41.078 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -389.212904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.212904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.212904 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.600 local terms energy: -142.254039 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -370.715847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.715847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.715847 (E_RNA) where: Base-Base interactions energy: -226.065 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.890 local terms energy: -143.760352 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -353.522881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.522881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.522881 (E_RNA) where: Base-Base interactions energy: -216.920 where: short stacking energy: -105.764 Base-Backbone interact. energy: -2.068 local terms energy: -134.534767 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.598 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -267.681933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.681933 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.731 local terms energy: -118.623797 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -180.250586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.250586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.250586 (E_RNA) where: Base-Base interactions energy: -87.256 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.518 local terms energy: -92.476133 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -7.698 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -160.987277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987277 (E_RNA) where: Base-Base interactions energy: -62.657 where: short stacking energy: -56.844 Base-Backbone interact. energy: -1.181 local terms energy: -97.148553 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -5.710 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -563.693859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693859 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.115 local terms energy: -181.589318 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.811 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -530.589385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.589385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.589385 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.823 local terms energy: -176.221021 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -504.673757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673757 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.733 local terms energy: -167.590645 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -428.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.029994 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -124.844 Base-Backbone interact. energy: 0.086 local terms energy: -153.148956 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -20.588 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -377.492305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.492305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.492305 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -116.729 Base-Backbone interact. energy: -0.178 local terms energy: -146.839748 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -371.173633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.173633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.173633 (E_RNA) where: Base-Base interactions energy: -235.183 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.737 local terms energy: -135.253408 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -349.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.447373 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.129 local terms energy: -129.379117 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -17.006 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: 79 Temperature: 1.250000 Total energy: -278.792961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.792961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.792961 (E_RNA) where: Base-Base interactions energy: -163.415 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.376 local terms energy: -115.001420 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -174.317693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.317693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.317693 (E_RNA) where: Base-Base interactions energy: -74.422 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.742 local terms energy: -99.153766 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -159.854092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.854092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.854092 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.607 local terms energy: -88.446916 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: 5.975 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -554.337134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.337134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.337134 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -173.929 Base-Backbone interact. energy: 0.990 local terms energy: -183.071432 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -53.028 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -555.436617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436617 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.713 local terms energy: -177.092468 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -495.068626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.068626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.068626 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -143.250 Base-Backbone interact. energy: 0.112 local terms energy: -158.851263 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -448.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413452 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -136.461 Base-Backbone interact. energy: 0.102 local terms energy: -151.150103 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -391.840734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.840734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.840734 (E_RNA) where: Base-Base interactions energy: -243.254 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.660 local terms energy: -147.926801 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -377.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.652689 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.062 local terms energy: -152.185243 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -350.994961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.994961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.994961 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -98.204 Base-Backbone interact. energy: -1.373 local terms energy: -118.377648 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -268.523981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.523981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.523981 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -87.332 Base-Backbone interact. energy: -0.385 local terms energy: -119.300915 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -168.333713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.333713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.333713 (E_RNA) where: Base-Base interactions energy: -66.278 where: short stacking energy: -43.053 Base-Backbone interact. energy: 3.834 local terms energy: -105.889446 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: 5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -160.943725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.943725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.943725 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -58.276 Base-Backbone interact. energy: -0.172 local terms energy: -84.848244 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 1.747 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -551.509628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.509628 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.176 local terms energy: -183.431933 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -53.359 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -556.842290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.842290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842290 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -167.323 Base-Backbone interact. energy: -1.347 local terms energy: -170.721530 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -505.669851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669851 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.300 local terms energy: -146.568027 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.960 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -424.454460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.454460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454460 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -126.103 Base-Backbone interact. energy: -1.126 local terms energy: -158.342360 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.536 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -393.443634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.443634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443634 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.436 local terms energy: -144.485524 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.845 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: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -363.443429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443429 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -96.943 Base-Backbone interact. energy: 2.208 local terms energy: -139.617742 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -345.816703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.816703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.816703 (E_RNA) where: Base-Base interactions energy: -209.029 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.294 local terms energy: -136.493736 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -286.848975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.848975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.848975 (E_RNA) where: Base-Base interactions energy: -148.325 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.338 local terms energy: -138.186020 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -16.488 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -185.818782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.818782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818782 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.463 local terms energy: -104.004090 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -9.697 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -154.778974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.778974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.778974 (E_RNA) where: Base-Base interactions energy: -54.242 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.263 local terms energy: -100.273713 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: 2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -573.402169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402169 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.390 local terms energy: -166.907889 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -533.802562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.802562 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.158 local terms energy: -168.221242 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -490.730043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730043 (E_RNA) where: Base-Base interactions energy: -317.038 where: short stacking energy: -130.863 Base-Backbone interact. energy: 2.297 local terms energy: -175.988772 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -426.658257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.658257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.658257 (E_RNA) where: Base-Base interactions energy: -269.796 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.629 local terms energy: -156.233269 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -40.141 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: 82 Temperature: 1.100000 Total energy: -381.603241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603241 (E_RNA) where: Base-Base interactions energy: -250.119 where: short stacking energy: -117.349 Base-Backbone interact. energy: 0.127 local terms energy: -131.611308 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -29.411 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -367.373741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.373741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.373741 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -100.966 Base-Backbone interact. energy: -1.317 local terms energy: -135.429099 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -360.928930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928930 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.281 local terms energy: -143.025790 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -282.817677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.817677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817677 (E_RNA) where: Base-Base interactions energy: -168.988 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.942 local terms energy: -112.887314 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -164.937237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.937237 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -38.611 Base-Backbone interact. energy: 0.769 local terms energy: -107.060447 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: 5.503 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -170.074693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.074693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.074693 (E_RNA) where: Base-Base interactions energy: -54.102 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.252 local terms energy: -115.720252 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -571.542909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.542909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542909 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.160 local terms energy: -181.822591 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.894 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -541.280487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.280487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280487 (E_RNA) where: Base-Base interactions energy: -348.431 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.096 local terms energy: -192.753690 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -48.847 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: 83 Temperature: 1.000000 Total energy: -499.431373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.431373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.431373 (E_RNA) where: Base-Base interactions energy: -330.790 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.161 local terms energy: -168.480267 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -41.405 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: 83 Temperature: 1.050000 Total energy: -418.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.391074 (E_RNA) where: Base-Base interactions energy: -263.046 where: short stacking energy: -111.635 Base-Backbone interact. energy: 0.217 local terms energy: -155.562693 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -417.283334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.283334 (E_RNA) where: Base-Base interactions energy: -263.371 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.452 local terms energy: -153.460620 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.179 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -375.318522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.318522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.318522 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -112.724 Base-Backbone interact. energy: 3.567 local terms energy: -139.835280 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -23.106 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -332.774367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774367 (E_RNA) where: Base-Base interactions energy: -204.620 where: short stacking energy: -99.652 Base-Backbone interact. energy: -1.021 local terms energy: -127.133626 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -262.954416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.954416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.954416 (E_RNA) where: Base-Base interactions energy: -147.126 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.875 local terms energy: -114.953124 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -169.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.080986 (E_RNA) where: Base-Base interactions energy: -55.808 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.239 local terms energy: -113.033573 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -16.681 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -162.374735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.374735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.374735 (E_RNA) where: Base-Base interactions energy: -72.588 where: short stacking energy: -47.678 Base-Backbone interact. energy: 0.650 local terms energy: -90.436753 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -14.151 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -569.955309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.955309 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -181.475 Base-Backbone interact. energy: -0.210 local terms energy: -174.629012 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -54.074 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -545.047254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.047254 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -170.161 Base-Backbone interact. energy: 0.279 local terms energy: -171.411106 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -488.811648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.811648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.811648 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.151 local terms energy: -174.372674 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -45.450 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -448.511126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511126 (E_RNA) where: Base-Base interactions energy: -296.897 where: short stacking energy: -137.823 Base-Backbone interact. energy: -1.276 local terms energy: -150.337981 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -388.754097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.754097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754097 (E_RNA) where: Base-Base interactions energy: -238.473 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.426 local terms energy: -149.854502 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -369.201296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.201296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.201296 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -111.752 Base-Backbone interact. energy: 0.839 local terms energy: -139.497151 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -363.539626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539626 (E_RNA) where: Base-Base interactions energy: -221.511 where: short stacking energy: -101.016 Base-Backbone interact. energy: -1.482 local terms energy: -140.547115 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -283.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.250466 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.835 local terms energy: -113.865340 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.555 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -165.514137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.514137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.514137 (E_RNA) where: Base-Base interactions energy: -59.098 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.215 local terms energy: -106.201270 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -15.792 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -143.826417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.826417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.826417 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -32.253 Base-Backbone interact. energy: 1.715 local terms energy: -105.371046 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -576.451633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451633 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -181.092 Base-Backbone interact. energy: -0.208 local terms energy: -181.628051 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -538.439493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439493 (E_RNA) where: Base-Base interactions energy: -369.859 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.532 local terms energy: -168.048176 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -501.352123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.352123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352123 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.833 local terms energy: -171.223616 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -450.942713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.942713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.942713 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -142.231 Base-Backbone interact. energy: -1.205 local terms energy: -150.492830 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -39.862 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -392.672582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.672582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.672582 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.283 local terms energy: -152.349578 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -382.372709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.372709 (E_RNA) where: Base-Base interactions energy: -235.447 where: short stacking energy: -108.199 Base-Backbone interact. energy: 0.585 local terms energy: -147.510811 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -341.145622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145622 (E_RNA) where: Base-Base interactions energy: -206.389 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.469 local terms energy: -134.288138 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -24.965 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -280.489586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.489586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.489586 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -89.433 Base-Backbone interact. energy: 0.578 local terms energy: -124.825234 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -162.262254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.262254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.262254 (E_RNA) where: Base-Base interactions energy: -64.449 where: short stacking energy: -58.310 Base-Backbone interact. energy: -0.192 local terms energy: -97.621449 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -165.921680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.921680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.921680 (E_RNA) where: Base-Base interactions energy: -61.746 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.405 local terms energy: -103.770139 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: 3.183 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -557.078246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078246 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -180.072 Base-Backbone interact. energy: -0.303 local terms energy: -173.199595 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -53.005 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: 86 Temperature: 0.950000 Total energy: -561.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111707 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.116 local terms energy: -181.586122 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -500.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.664963 (E_RNA) where: Base-Base interactions energy: -327.149 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.064 local terms energy: -173.452692 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -453.345178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.345178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.345178 (E_RNA) where: Base-Base interactions energy: -296.294 where: short stacking energy: -143.835 Base-Backbone interact. energy: -1.098 local terms energy: -155.952672 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -39.795 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -386.065408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065408 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -111.662 Base-Backbone interact. energy: 0.422 local terms energy: -147.992301 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -28.492 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -374.303579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.303579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.303579 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.882 local terms energy: -138.062749 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -356.288726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.288726 (E_RNA) where: Base-Base interactions energy: -219.011 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.574 local terms energy: -136.703170 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -266.023135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.023135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.023135 (E_RNA) where: Base-Base interactions energy: -153.264 where: short stacking energy: -77.513 Base-Backbone interact. energy: -1.242 local terms energy: -111.517411 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -163.363774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.363774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.363774 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -52.974 Base-Backbone interact. energy: -0.399 local terms energy: -107.198084 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -7.834 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: 86 Temperature: 1.350000 Total energy: -142.395641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.395641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.395641 (E_RNA) where: Base-Base interactions energy: -54.540 where: short stacking energy: -44.529 Base-Backbone interact. energy: -0.598 local terms energy: -87.257874 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: 4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -552.282880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282880 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.502 local terms energy: -181.819573 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -576.713005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713005 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.878 local terms energy: -184.264870 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.787 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -505.249030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.249030 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.793 local terms energy: -176.133629 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.018 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -399.110086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.110086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.110086 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -129.759 Base-Backbone interact. energy: 0.327 local terms energy: -147.174612 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -437.771276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771276 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -128.754 Base-Backbone interact. energy: -1.083 local terms energy: -136.159119 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -33.129 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -346.674963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674963 (E_RNA) where: Base-Base interactions energy: -212.856 where: short stacking energy: -95.519 Base-Backbone interact. energy: -1.913 local terms energy: -131.905733 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -22.980 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -333.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766936 (E_RNA) where: Base-Base interactions energy: -211.835 where: short stacking energy: -99.302 Base-Backbone interact. energy: 0.039 local terms energy: -121.971069 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -25.349 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -277.228503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.228503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.228503 (E_RNA) where: Base-Base interactions energy: -151.580 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.471 local terms energy: -125.177574 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -16.059 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -173.645950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.645950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.645950 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.447 local terms energy: -98.203847 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.664 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -159.053138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.053138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.053138 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.626 local terms energy: -88.945814 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -560.497008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.497008 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.419 local terms energy: -177.068118 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.223 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: 88 Temperature: 0.950000 Total energy: -564.895299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895299 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.612 local terms energy: -172.987563 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -521.259902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259902 (E_RNA) where: Base-Base interactions energy: -352.206 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.059 local terms energy: -168.995362 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -54.900 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -422.294402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.294402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.294402 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -129.169 Base-Backbone interact. energy: -0.297 local terms energy: -159.846383 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -16.023 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -426.220073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.220073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.220073 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.315 local terms energy: -143.384736 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -350.572240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.572240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572240 (E_RNA) where: Base-Base interactions energy: -221.558 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.988 local terms energy: -128.026327 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -389.923753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923753 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -110.049 Base-Backbone interact. energy: 2.426 local terms energy: -146.534328 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -28.560 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -162.835668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.835668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.835668 (E_RNA) where: Base-Base interactions energy: -56.720 where: short stacking energy: -54.854 Base-Backbone interact. energy: 0.068 local terms energy: -106.183276 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -192.831931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.831931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.831931 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.279 local terms energy: -107.813372 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -13.563 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -159.948246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.948246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.948246 (E_RNA) where: Base-Base interactions energy: -74.166 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.706 local terms energy: -85.075591 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -545.659931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659931 (E_RNA) where: Base-Base interactions energy: -355.225 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.157 local terms energy: -190.277454 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -50.903 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -551.928650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928650 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.166 local terms energy: -182.610163 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -522.952098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.952098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.952098 (E_RNA) where: Base-Base interactions energy: -347.623 where: short stacking energy: -157.997 Base-Backbone interact. energy: 3.009 local terms energy: -178.338446 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -438.827141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.827141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.827141 (E_RNA) where: Base-Base interactions energy: -287.553 where: short stacking energy: -124.546 Base-Backbone interact. energy: -1.274 local terms energy: -149.999917 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -406.063240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.063240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.063240 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.117 local terms energy: -140.083446 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -15.376 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -396.956179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.956179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.956179 (E_RNA) where: Base-Base interactions energy: -244.816 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.331 local terms energy: -151.808321 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -334.535825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535825 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.363 local terms energy: -128.254576 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -175.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.520322 (E_RNA) where: Base-Base interactions energy: -78.966 where: short stacking energy: -73.435 Base-Backbone interact. energy: 0.863 local terms energy: -97.417417 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -14.742 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: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -170.905753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.905753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.905753 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.057 local terms energy: -115.487902 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -204.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.744211 (E_RNA) where: Base-Base interactions energy: -87.122 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.013 local terms energy: -117.609054 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -565.976667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976667 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.021 local terms energy: -180.552246 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.943 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -532.344880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344880 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -164.513 Base-Backbone interact. energy: -1.486 local terms energy: -176.821401 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -53.126 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -531.280519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280519 (E_RNA) where: Base-Base interactions energy: -348.639 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.694 local terms energy: -181.947716 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -445.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616598 (E_RNA) where: Base-Base interactions energy: -283.710 where: short stacking energy: -136.701 Base-Backbone interact. energy: -1.277 local terms energy: -160.629753 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -407.835132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.835132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.835132 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.283 local terms energy: -149.326366 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -377.496064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.496064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496064 (E_RNA) where: Base-Base interactions energy: -247.928 where: short stacking energy: -113.662 Base-Backbone interact. energy: 0.254 local terms energy: -129.822244 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -10.816 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -355.357088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.357088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.357088 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -118.556 Base-Backbone interact. energy: 0.560 local terms energy: -138.391995 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -164.197905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.197905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.197905 (E_RNA) where: Base-Base interactions energy: -64.462 where: short stacking energy: -43.077 Base-Backbone interact. energy: 0.598 local terms energy: -100.334226 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -181.212421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.212421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.212421 (E_RNA) where: Base-Base interactions energy: -79.442 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.603 local terms energy: -101.167773 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: 2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -161.615919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.615919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.615919 (E_RNA) where: Base-Base interactions energy: -67.727 where: short stacking energy: -49.909 Base-Backbone interact. energy: -1.013 local terms energy: -92.875646 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -2.951 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -572.952667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952667 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.323 local terms energy: -176.369830 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.743 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -543.953499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953499 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.657 local terms energy: -176.935741 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.801 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -520.478536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478536 (E_RNA) where: Base-Base interactions energy: -341.961 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.127 local terms energy: -178.390278 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -416.943845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.943845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.943845 (E_RNA) where: Base-Base interactions energy: -269.465 where: short stacking energy: -117.479 Base-Backbone interact. energy: 1.290 local terms energy: -148.769274 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -408.094847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.094847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.094847 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -98.090 Base-Backbone interact. energy: -1.074 local terms energy: -146.037306 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.078 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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -377.181730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.181730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.181730 (E_RNA) where: Base-Base interactions energy: -237.907 where: short stacking energy: -124.049 Base-Backbone interact. energy: -0.355 local terms energy: -138.919432 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -26.193 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -378.191949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.191949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.191949 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.904 local terms energy: -139.897983 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -162.952987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.952987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.952987 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -63.806 Base-Backbone interact. energy: 0.297 local terms energy: -96.426125 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: 5.271 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -162.313770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.313770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.313770 (E_RNA) where: Base-Base interactions energy: -84.487 where: short stacking energy: -60.281 Base-Backbone interact. energy: -0.414 local terms energy: -77.412853 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -7.782 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -231.558054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.558054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.558054 (E_RNA) where: Base-Base interactions energy: -122.114 where: short stacking energy: -58.266 Base-Backbone interact. energy: 1.553 local terms energy: -110.996894 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -5.175 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: 92 Temperature: 0.900000 Total energy: -574.003517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003517 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.019 local terms energy: -176.433325 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -539.956973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.956973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956973 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.219 local terms energy: -188.872664 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -50.734 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -524.662170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.662170 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.421 local terms energy: -167.366393 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -423.036142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.036142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.036142 (E_RNA) where: Base-Base interactions energy: -266.704 where: short stacking energy: -125.969 Base-Backbone interact. energy: 1.051 local terms energy: -157.383962 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -36.953 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -432.772772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.772772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.772772 (E_RNA) where: Base-Base interactions energy: -294.609 where: short stacking energy: -134.766 Base-Backbone interact. energy: -1.029 local terms energy: -137.134817 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -364.274620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.274620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.274620 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.781 local terms energy: -141.547469 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -371.015034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.015034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.015034 (E_RNA) where: Base-Base interactions energy: -235.752 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.544 local terms energy: -134.719081 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -160.042419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.042419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.042419 (E_RNA) where: Base-Base interactions energy: -56.464 where: short stacking energy: -45.297 Base-Backbone interact. energy: -0.679 local terms energy: -102.899017 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.033 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: 92 Temperature: 1.300000 Total energy: -257.216553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.216553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.216553 (E_RNA) where: Base-Base interactions energy: -146.148 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.723 local terms energy: -110.345686 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -146.819018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.819018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.819018 (E_RNA) where: Base-Base interactions energy: -56.926 where: short stacking energy: -25.878 Base-Backbone interact. energy: 2.021 local terms energy: -91.913692 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -570.946695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946695 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -185.491 Base-Backbone interact. energy: -0.017 local terms energy: -178.643466 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -527.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772344 (E_RNA) where: Base-Base interactions energy: -340.258 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.030 local terms energy: -187.544054 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -526.372548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.372548 (E_RNA) where: Base-Base interactions energy: -335.135 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.974 local terms energy: -190.263004 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -54.546 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -439.342092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.342092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.342092 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.960 local terms energy: -140.795847 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -30.918 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: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -405.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.871174 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -118.053 Base-Backbone interact. energy: 1.868 local terms energy: -148.732426 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -410.441614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.441614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.441614 (E_RNA) where: Base-Base interactions energy: -260.333 where: short stacking energy: -124.534 Base-Backbone interact. energy: -1.175 local terms energy: -148.933710 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.796 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -367.863675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.863675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.863675 (E_RNA) where: Base-Base interactions energy: -237.358 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.559 local terms energy: -129.947109 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -271.199331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.199331 (E_RNA) where: Base-Base interactions energy: -160.801 where: short stacking energy: -83.302 Base-Backbone interact. energy: -1.021 local terms energy: -109.376985 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -255.218690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.218690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.218690 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.256 local terms energy: -109.290546 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -147.522768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.522768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.522768 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.278 local terms energy: -97.196549 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -570.097687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.097687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097687 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -181.610 Base-Backbone interact. energy: -0.493 local terms energy: -187.250235 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -54.855 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -539.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121934 (E_RNA) where: Base-Base interactions energy: -357.902 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.268 local terms energy: -180.951799 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -521.258981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258981 (E_RNA) where: Base-Base interactions energy: -353.312 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.718 local terms energy: -167.229398 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -447.617280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.617280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.617280 (E_RNA) where: Base-Base interactions energy: -297.300 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.121 local terms energy: -150.196106 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -31.261 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -413.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.802084 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.293 local terms energy: -152.529071 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -409.026160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.026160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.026160 (E_RNA) where: Base-Base interactions energy: -268.502 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.527 local terms energy: -139.996218 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -320.403244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.403244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.403244 (E_RNA) where: Base-Base interactions energy: -195.370 where: short stacking energy: -87.100 Base-Backbone interact. energy: -1.013 local terms energy: -124.020140 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -263.863531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.863531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.863531 (E_RNA) where: Base-Base interactions energy: -138.004 where: short stacking energy: -75.887 Base-Backbone interact. energy: 1.106 local terms energy: -126.965469 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -257.862036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.862036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.862036 (E_RNA) where: Base-Base interactions energy: -145.014 where: short stacking energy: -81.922 Base-Backbone interact. energy: 0.513 local terms energy: -113.361496 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -161.666866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.666866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.666866 (E_RNA) where: Base-Base interactions energy: -59.353 where: short stacking energy: -41.481 Base-Backbone interact. energy: 0.060 local terms energy: -102.373102 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -20.179 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -563.790828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790828 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.176 local terms energy: -182.988614 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -525.046440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046440 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.042 local terms energy: -182.518568 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -535.515038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.515038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515038 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.065 local terms energy: -180.149896 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -427.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.558970 (E_RNA) where: Base-Base interactions energy: -280.970 where: short stacking energy: -122.825 Base-Backbone interact. energy: 0.508 local terms energy: -147.096896 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -407.453413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.453413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.453413 (E_RNA) where: Base-Base interactions energy: -263.148 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.343 local terms energy: -143.962115 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -404.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.156973 (E_RNA) where: Base-Base interactions energy: -269.630 where: short stacking energy: -115.192 Base-Backbone interact. energy: -2.045 local terms energy: -132.481479 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -364.027951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027951 (E_RNA) where: Base-Base interactions energy: -230.968 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.167 local terms energy: -132.892220 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -26.159 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -267.625486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.625486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.625486 (E_RNA) where: Base-Base interactions energy: -150.260 where: short stacking energy: -79.883 Base-Backbone interact. energy: 1.342 local terms energy: -118.706727 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -249.701338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.701338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.701338 (E_RNA) where: Base-Base interactions energy: -140.802 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.831 local terms energy: -108.068433 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -12.738 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: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -163.358988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.358988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.358988 (E_RNA) where: Base-Base interactions energy: -63.064 where: short stacking energy: -55.272 Base-Backbone interact. energy: -0.890 local terms energy: -99.404956 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -572.967248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.967248 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -177.637 Base-Backbone interact. energy: 0.298 local terms energy: -180.250073 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -535.590116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590116 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -164.861 Base-Backbone interact. energy: 0.266 local terms energy: -168.623282 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -526.577624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577624 (E_RNA) where: Base-Base interactions energy: -356.866 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.063 local terms energy: -169.648275 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -438.870754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.870754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.870754 (E_RNA) where: Base-Base interactions energy: -303.598 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.368 local terms energy: -134.904723 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -410.993604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.993604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.993604 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.572 local terms energy: -147.247529 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -389.446568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.446568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.446568 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.975 local terms energy: -148.918390 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -365.591490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.591490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.591490 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.088 local terms energy: -134.868384 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -26.841 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -278.381927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.381927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.381927 (E_RNA) where: Base-Base interactions energy: -156.926 where: short stacking energy: -81.589 Base-Backbone interact. energy: 0.546 local terms energy: -122.001637 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -261.397843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.397843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.397843 (E_RNA) where: Base-Base interactions energy: -146.308 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.458 local terms energy: -114.632125 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -16.192 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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -154.997050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.997050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.997050 (E_RNA) where: Base-Base interactions energy: -68.243 where: short stacking energy: -40.173 Base-Backbone interact. energy: -0.047 local terms energy: -86.707487 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -12.437 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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -574.103829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103829 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -185.232 Base-Backbone interact. energy: -0.121 local terms energy: -184.400121 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -56.327 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -519.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.650992 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -161.428 Base-Backbone interact. energy: 1.072 local terms energy: -172.635061 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -524.791081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.791081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791081 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.124 local terms energy: -177.111098 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.111 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -424.494443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.494443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.494443 (E_RNA) where: Base-Base interactions energy: -277.149 where: short stacking energy: -131.793 Base-Backbone interact. energy: 0.971 local terms energy: -148.316787 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -18.359 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -420.423768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.423768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.423768 (E_RNA) where: Base-Base interactions energy: -273.326 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.209 local terms energy: -146.888021 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -31.112 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -374.096359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096359 (E_RNA) where: Base-Base interactions energy: -233.376 where: short stacking energy: -114.906 Base-Backbone interact. energy: 2.927 local terms energy: -143.646430 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -381.784970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.784970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.784970 (E_RNA) where: Base-Base interactions energy: -249.460 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.752 local terms energy: -131.573549 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -15.047 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -280.440282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.440282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.440282 (E_RNA) where: Base-Base interactions energy: -153.059 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.258 local terms energy: -127.123209 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -258.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.771811 (E_RNA) where: Base-Base interactions energy: -143.981 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.430 local terms energy: -114.361567 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -179.770579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.770579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.770579 (E_RNA) where: Base-Base interactions energy: -93.286 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.164 local terms energy: -86.320967 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -577.784515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784515 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.111 local terms energy: -189.569336 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -55.753 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -536.553953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.553953 (E_RNA) where: Base-Base interactions energy: -354.845 where: short stacking energy: -159.703 Base-Backbone interact. energy: 0.350 local terms energy: -182.059446 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -536.940580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.940580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.940580 (E_RNA) where: Base-Base interactions energy: -359.521 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.148 local terms energy: -177.272278 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -53.799 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: 98 Temperature: 1.050000 Total energy: -424.981371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.981371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.981371 (E_RNA) where: Base-Base interactions energy: -269.234 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.251 local terms energy: -155.496271 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -416.840627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.840627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.840627 (E_RNA) where: Base-Base interactions energy: -270.676 where: short stacking energy: -103.029 Base-Backbone interact. energy: -1.186 local terms energy: -144.978610 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -19.779 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -358.115961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.115961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.115961 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.168 local terms energy: -138.567553 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -24.368 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -378.775322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.775322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.775322 (E_RNA) where: Base-Base interactions energy: -234.039 where: short stacking energy: -106.663 Base-Backbone interact. energy: 0.314 local terms energy: -145.050170 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.769 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -265.779174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.779174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.779174 (E_RNA) where: Base-Base interactions energy: -161.797 where: short stacking energy: -83.539 Base-Backbone interact. energy: 1.427 local terms energy: -105.409774 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -259.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.088172 (E_RNA) where: Base-Base interactions energy: -143.878 where: short stacking energy: -73.649 Base-Backbone interact. energy: -1.043 local terms energy: -114.167037 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -151.520125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.520125 (E_RNA) where: Base-Base interactions energy: -62.481 where: short stacking energy: -59.242 Base-Backbone interact. energy: 1.586 local terms energy: -90.625454 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.159 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -577.026011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026011 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.008 local terms energy: -193.210186 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -52.299 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -540.973048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973048 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.013 local terms energy: -176.844319 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -516.362004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.362004 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.063 local terms energy: -173.708454 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -440.126204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.126204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.126204 (E_RNA) where: Base-Base interactions energy: -297.343 where: short stacking energy: -131.727 Base-Backbone interact. energy: 3.499 local terms energy: -146.281640 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -32.457 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -401.165436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.165436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.165436 (E_RNA) where: Base-Base interactions energy: -267.869 where: short stacking energy: -112.791 Base-Backbone interact. energy: -1.243 local terms energy: -132.053774 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -391.224367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.224367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.224367 (E_RNA) where: Base-Base interactions energy: -251.142 where: short stacking energy: -118.878 Base-Backbone interact. energy: 0.740 local terms energy: -140.823301 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -28.208 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -346.638555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.638555 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -102.553 Base-Backbone interact. energy: 0.484 local terms energy: -128.941306 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.699 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -273.806824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.806824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.806824 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.529 local terms energy: -126.644620 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -251.657988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.657988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.657988 (E_RNA) where: Base-Base interactions energy: -142.543 where: short stacking energy: -78.488 Base-Backbone interact. energy: 0.099 local terms energy: -109.213802 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -13.660 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: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -153.881756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.881756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.881756 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -38.311 Base-Backbone interact. energy: -0.483 local terms energy: -103.695148 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: 9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -566.792536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792536 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.522 local terms energy: -186.076966 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -540.918522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.918522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918522 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.131 local terms energy: -175.869279 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -52.295 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -517.822294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822294 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.190 local terms energy: -166.010227 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.149 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: 100 Temperature: 1.050000 Total energy: -452.991507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.991507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.991507 (E_RNA) where: Base-Base interactions energy: -302.232 where: short stacking energy: -137.551 Base-Backbone interact. energy: -1.125 local terms energy: -149.634097 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -384.596156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596156 (E_RNA) where: Base-Base interactions energy: -244.557 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.868 local terms energy: -139.170830 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -388.896026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.896026 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.882 local terms energy: -130.289168 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -334.883535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.883535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.883535 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -97.425 Base-Backbone interact. energy: 0.131 local terms energy: -117.282666 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -25.591 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -278.190788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.190788 (E_RNA) where: Base-Base interactions energy: -160.735 where: short stacking energy: -86.575 Base-Backbone interact. energy: 0.453 local terms energy: -117.908526 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -263.086727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.086727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.086727 (E_RNA) where: Base-Base interactions energy: -142.130 where: short stacking energy: -79.226 Base-Backbone interact. energy: 0.702 local terms energy: -121.659018 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -157.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.356891 (E_RNA) where: Base-Base interactions energy: -54.701 where: short stacking energy: -36.627 Base-Backbone interact. energy: 0.776 local terms energy: -103.432048 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -557.886723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886723 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.798 local terms energy: -171.994837 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -531.564435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564435 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.007 local terms energy: -168.165297 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -514.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747093 (E_RNA) where: Base-Base interactions energy: -339.294 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.312 local terms energy: -175.141502 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -478.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.848043 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -143.693 Base-Backbone interact. energy: 0.752 local terms energy: -159.441201 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -384.848750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.848750 (E_RNA) where: Base-Base interactions energy: -230.396 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.861 local terms energy: -153.592244 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -386.711867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.711867 (E_RNA) where: Base-Base interactions energy: -259.954 where: short stacking energy: -105.693 Base-Backbone interact. energy: 0.717 local terms energy: -127.475212 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -347.513350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.513350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.513350 (E_RNA) where: Base-Base interactions energy: -203.131 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.122 local terms energy: -144.261181 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -274.851409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.851409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.851409 (E_RNA) where: Base-Base interactions energy: -154.265 where: short stacking energy: -86.310 Base-Backbone interact. energy: 0.375 local terms energy: -120.960977 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -251.605491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.605491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.605491 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -74.186 Base-Backbone interact. energy: 0.123 local terms energy: -114.325088 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -147.883977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.883977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.883977 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -35.159 Base-Backbone interact. energy: 1.476 local terms energy: -107.522831 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: 6.917 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -542.537325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.537325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.537325 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.431 local terms energy: -172.279332 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -555.891905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891905 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.092 local terms energy: -176.831068 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -517.392735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392735 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.162 local terms energy: -175.893458 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.809 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: 102 Temperature: 1.050000 Total energy: -477.259248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.259248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.259248 (E_RNA) where: Base-Base interactions energy: -322.963 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.384 local terms energy: -153.912584 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -413.269089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.269089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269089 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.546 local terms energy: -140.788098 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -379.215884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.215884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215884 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.536 local terms energy: -126.947670 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -24.896 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: 102 Temperature: 1.200000 Total energy: -367.188628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.188628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.188628 (E_RNA) where: Base-Base interactions energy: -221.738 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.289 local terms energy: -145.161228 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -27.190 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: 102 Temperature: 1.250000 Total energy: -308.733097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.733097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.733097 (E_RNA) where: Base-Base interactions energy: -179.726 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.816 local terms energy: -128.190892 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -259.940076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.940076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.940076 (E_RNA) where: Base-Base interactions energy: -137.517 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.445 local terms energy: -121.978117 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -8.451 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -149.559947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.559947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.559947 (E_RNA) where: Base-Base interactions energy: -42.751 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.154 local terms energy: -106.655690 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -523.419651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419651 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.210 local terms energy: -166.481611 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -43.499 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: 103 Temperature: 0.950000 Total energy: -544.933557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.933557 (E_RNA) where: Base-Base interactions energy: -366.508 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.784 local terms energy: -177.642210 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -553.292461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292461 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.248 local terms energy: -180.771541 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -486.707332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.707332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707332 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -146.368 Base-Backbone interact. energy: 0.437 local terms energy: -155.160783 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -41.655 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: 103 Temperature: 1.100000 Total energy: -434.834258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.834258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.834258 (E_RNA) where: Base-Base interactions energy: -278.236 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.081 local terms energy: -156.517926 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -396.574115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.574115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.574115 (E_RNA) where: Base-Base interactions energy: -243.405 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.439 local terms energy: -152.730012 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -363.962235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.962235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.962235 (E_RNA) where: Base-Base interactions energy: -228.090 where: short stacking energy: -107.348 Base-Backbone interact. energy: -0.089 local terms energy: -135.782980 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -22.739 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: 103 Temperature: 1.250000 Total energy: -258.274201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.274201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.274201 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -68.974 Base-Backbone interact. energy: -0.793 local terms energy: -112.484488 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -260.043172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.043172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.043172 (E_RNA) where: Base-Base interactions energy: -135.610 where: short stacking energy: -64.561 Base-Backbone interact. energy: 0.101 local terms energy: -124.534193 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -151.581103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.581103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.581103 (E_RNA) where: Base-Base interactions energy: -60.847 where: short stacking energy: -60.847 Base-Backbone interact. energy: 0.086 local terms energy: -90.820016 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.759 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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -550.099275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099275 (E_RNA) where: Base-Base interactions energy: -360.630 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.289 local terms energy: -189.180525 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -53.915 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -529.818981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818981 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -173.492 Base-Backbone interact. energy: 1.578 local terms energy: -179.347316 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -503.819805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819805 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.153 local terms energy: -162.804508 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -537.240018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240018 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.882 local terms energy: -168.700072 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -385.378302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.378302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.378302 (E_RNA) where: Base-Base interactions energy: -249.921 where: short stacking energy: -134.717 Base-Backbone interact. energy: 0.188 local terms energy: -135.645625 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -25.923 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: 104 Temperature: 1.150000 Total energy: -371.037161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.037161 (E_RNA) where: Base-Base interactions energy: -248.769 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.614 local terms energy: -121.653861 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -344.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578002 (E_RNA) where: Base-Base interactions energy: -210.063 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.566 local terms energy: -133.948375 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -251.085197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.085197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.085197 (E_RNA) where: Base-Base interactions energy: -140.186 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.573 local terms energy: -110.326723 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -251.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.105415 (E_RNA) where: Base-Base interactions energy: -130.039 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.605 local terms energy: -120.460819 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -3.176 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -159.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.163435 (E_RNA) where: Base-Base interactions energy: -57.819 where: short stacking energy: -53.460 Base-Backbone interact. energy: 1.569 local terms energy: -102.913862 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -553.030662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030662 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.249 local terms energy: -184.053352 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -522.052854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.052854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052854 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.668 local terms energy: -172.002164 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -501.131223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.131223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.131223 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.012 local terms energy: -147.650315 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -33.674 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -527.322576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322576 (E_RNA) where: Base-Base interactions energy: -351.823 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.029 local terms energy: -175.470466 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -378.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818996 (E_RNA) where: Base-Base interactions energy: -241.030 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.545 local terms energy: -137.243668 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -380.077718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.077718 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -118.242 Base-Backbone interact. energy: -0.286 local terms energy: -146.007363 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -354.286441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.286441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.286441 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -104.362 Base-Backbone interact. energy: 0.804 local terms energy: -126.994881 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -267.241256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.241256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.241256 (E_RNA) where: Base-Base interactions energy: -167.669 where: short stacking energy: -83.585 Base-Backbone interact. energy: -0.547 local terms energy: -99.024907 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -252.998474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.998474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.998474 (E_RNA) where: Base-Base interactions energy: -136.744 where: short stacking energy: -75.019 Base-Backbone interact. energy: 3.776 local terms energy: -120.030870 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -168.138193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.138193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.138193 (E_RNA) where: Base-Base interactions energy: -66.852 where: short stacking energy: -58.500 Base-Backbone interact. energy: 0.160 local terms energy: -101.445360 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -546.983439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.983439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983439 (E_RNA) where: Base-Base interactions energy: -366.035 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.095 local terms energy: -180.852881 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -539.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514306 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.726 local terms energy: -187.118423 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -57.218 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -523.250560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.250560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250560 (E_RNA) where: Base-Base interactions energy: -354.777 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.505 local terms energy: -167.968484 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -490.728724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.728724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.728724 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -138.647 Base-Backbone interact. energy: 1.192 local terms energy: -175.239222 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -39.818 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -379.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.657140 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.033 local terms energy: -148.860708 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -384.096952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.096952 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.540 local terms energy: -138.482173 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -359.508320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508320 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.402 local terms energy: -131.542398 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -267.966748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.966748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.966748 (E_RNA) where: Base-Base interactions energy: -150.621 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.537 local terms energy: -116.808439 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -260.972823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.972823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.972823 (E_RNA) where: Base-Base interactions energy: -138.515 where: short stacking energy: -73.550 Base-Backbone interact. energy: 0.210 local terms energy: -122.667152 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -15.930 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -160.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.607520 (E_RNA) where: Base-Base interactions energy: -52.715 where: short stacking energy: -52.715 Base-Backbone interact. energy: 0.364 local terms energy: -108.256301 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.349 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -540.280978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280978 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.562 local terms energy: -184.235455 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.968 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -543.170883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.170883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170883 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.051 local terms energy: -181.593620 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -54.407 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -538.255678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255678 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -162.131 Base-Backbone interact. energy: 0.503 local terms energy: -167.144989 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -467.363624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.363624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.363624 (E_RNA) where: Base-Base interactions energy: -306.293 where: short stacking energy: -130.774 Base-Backbone interact. energy: 0.004 local terms energy: -161.074319 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -32.391 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -381.654085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.654085 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.159 local terms energy: -136.634011 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -389.581855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.581855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.581855 (E_RNA) where: Base-Base interactions energy: -243.427 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.588 local terms energy: -145.566654 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.720 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -371.211611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.211611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.211611 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.741 local terms energy: -135.613453 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -263.950204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.950204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950204 (E_RNA) where: Base-Base interactions energy: -154.165 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.287 local terms energy: -109.497761 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -239.382314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.382314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.382314 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.923 local terms energy: -109.930747 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -22.906 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -165.905812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.905812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.905812 (E_RNA) where: Base-Base interactions energy: -71.120 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.407 local terms energy: -94.379086 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -3.320 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -552.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028915 (E_RNA) where: Base-Base interactions energy: -383.906 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.025 local terms energy: -168.098511 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.166 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -532.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199835 (E_RNA) where: Base-Base interactions energy: -366.540 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.693 local terms energy: -164.966976 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.033 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -545.045749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.045749 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.264 local terms energy: -177.238902 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -496.805125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.805125 (E_RNA) where: Base-Base interactions energy: -333.314 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.167 local terms energy: -163.324316 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -396.498531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.498531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.498531 (E_RNA) where: Base-Base interactions energy: -256.266 where: short stacking energy: -123.597 Base-Backbone interact. energy: -1.818 local terms energy: -138.414435 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -366.553172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.553172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.553172 (E_RNA) where: Base-Base interactions energy: -231.178 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.234 local terms energy: -135.140296 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -348.148543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.148543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.148543 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.229 local terms energy: -139.373714 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -263.042326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.042326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.042326 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -82.685 Base-Backbone interact. energy: 1.143 local terms energy: -121.899834 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -263.721357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.721357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.721357 (E_RNA) where: Base-Base interactions energy: -141.519 where: short stacking energy: -68.997 Base-Backbone interact. energy: -0.643 local terms energy: -121.559617 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -151.864163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.864163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.864163 (E_RNA) where: Base-Base interactions energy: -57.849 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.295 local terms energy: -93.720450 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -557.858561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.858561 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.096 local terms energy: -178.064501 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -56.465 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -549.698279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698279 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.009 local terms energy: -174.610814 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -56.805 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -524.289571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.289571 (E_RNA) where: Base-Base interactions energy: -339.811 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.331 local terms energy: -184.147238 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -498.689360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.689360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.689360 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -160.505 Base-Backbone interact. energy: 7.742 local terms energy: -163.367171 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -404.742843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.742843 (E_RNA) where: Base-Base interactions energy: -265.193 where: short stacking energy: -118.058 Base-Backbone interact. energy: 0.213 local terms energy: -139.762857 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -373.214977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.214977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.214977 (E_RNA) where: Base-Base interactions energy: -226.723 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.139 local terms energy: -146.353059 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -372.318308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.318308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.318308 (E_RNA) where: Base-Base interactions energy: -224.403 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.812 local terms energy: -147.103640 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -293.548455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.548455 (E_RNA) where: Base-Base interactions energy: -153.053 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.164 local terms energy: -140.331114 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -262.351339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.351339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.351339 (E_RNA) where: Base-Base interactions energy: -148.097 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.147 local terms energy: -114.107073 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -155.958585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.958585 (E_RNA) where: Base-Base interactions energy: -60.478 where: short stacking energy: -25.941 Base-Backbone interact. energy: -0.874 local terms energy: -94.607142 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -557.980747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980747 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -178.419 Base-Backbone interact. energy: -0.125 local terms energy: -178.772077 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -47.166 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -553.981619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981619 (E_RNA) where: Base-Base interactions energy: -368.119 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.214 local terms energy: -185.648937 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -522.399816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.399816 (E_RNA) where: Base-Base interactions energy: -355.107 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.049 local terms energy: -167.243771 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -477.360453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360453 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.203 local terms energy: -151.401209 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -377.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.108025 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -123.851 Base-Backbone interact. energy: 0.538 local terms energy: -135.137287 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -387.552595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552595 (E_RNA) where: Base-Base interactions energy: -237.188 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.304 local terms energy: -150.060012 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -341.939076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.939076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939076 (E_RNA) where: Base-Base interactions energy: -231.286 where: short stacking energy: -106.359 Base-Backbone interact. energy: 0.080 local terms energy: -110.733628 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -272.490017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.490017 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.694 local terms energy: -103.587663 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -245.191044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.191044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.191044 (E_RNA) where: Base-Base interactions energy: -119.831 where: short stacking energy: -65.245 Base-Backbone interact. energy: 0.100 local terms energy: -125.460403 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -7.972 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -168.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.854755 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -56.114 Base-Backbone interact. energy: 0.076 local terms energy: -98.756507 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.926 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -561.317450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317450 (E_RNA) where: Base-Base interactions energy: -381.212 where: short stacking energy: -161.689 Base-Backbone interact. energy: 0.743 local terms energy: -180.848957 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -541.201252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201252 (E_RNA) where: Base-Base interactions energy: -355.760 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.033 local terms energy: -185.408676 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -52.097 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: 111 Temperature: 1.000000 Total energy: -533.742291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.742291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.742291 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.937 local terms energy: -179.373807 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -486.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064155 (E_RNA) where: Base-Base interactions energy: -332.783 where: short stacking energy: -137.398 Base-Backbone interact. energy: 0.699 local terms energy: -153.980261 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.051 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -416.680714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.680714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.680714 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.123 local terms energy: -159.982122 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.308 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -352.943095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943095 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -118.286 Base-Backbone interact. energy: -1.120 local terms energy: -129.044006 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -375.270948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.270948 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.619 local terms energy: -139.379353 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -274.212835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.212835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.212835 (E_RNA) where: Base-Base interactions energy: -154.810 where: short stacking energy: -70.096 Base-Backbone interact. energy: 1.200 local terms energy: -120.602246 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -278.133056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.133056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133056 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -93.985 Base-Backbone interact. energy: 0.713 local terms energy: -107.818324 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -151.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.774666 (E_RNA) where: Base-Base interactions energy: -41.505 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.815 local terms energy: -109.455424 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: 2.579 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -560.066098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066098 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.325 local terms energy: -181.810295 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -566.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740657 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -176.186 Base-Backbone interact. energy: -0.494 local terms energy: -171.926357 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -522.884798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.884798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884798 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.987 local terms energy: -168.620013 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.911 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -499.407333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.407333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407333 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.609 local terms energy: -155.947961 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -39.094 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -385.457988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.457988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.457988 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.183 local terms energy: -148.574327 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -375.547410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.547410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.547410 (E_RNA) where: Base-Base interactions energy: -228.628 where: short stacking energy: -120.459 Base-Backbone interact. energy: -0.380 local terms energy: -146.539329 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -372.253574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.253574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.253574 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -111.872 Base-Backbone interact. energy: -1.510 local terms energy: -138.582954 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -254.995380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.995380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.995380 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -62.692 Base-Backbone interact. energy: 0.539 local terms energy: -105.922712 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -270.964395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.964395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.964395 (E_RNA) where: Base-Base interactions energy: -151.427 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.353 local terms energy: -119.184068 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -158.479422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.479422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.479422 (E_RNA) where: Base-Base interactions energy: -60.422 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.252 local terms energy: -97.804752 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -562.899271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899271 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -179.448 Base-Backbone interact. energy: -0.247 local terms energy: -193.951386 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -535.547918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.547918 (E_RNA) where: Base-Base interactions energy: -352.143 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.713 local terms energy: -182.692148 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -544.651756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.651756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651756 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.461 local terms energy: -175.088381 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -45.954 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -503.479102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.479102 (E_RNA) where: Base-Base interactions energy: -327.328 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.212 local terms energy: -175.938999 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -44.058 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -391.619907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619907 (E_RNA) where: Base-Base interactions energy: -243.962 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.549 local terms energy: -147.108947 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -390.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.356466 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.689 local terms energy: -148.878900 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -344.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.975342 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -100.787 Base-Backbone interact. energy: 0.668 local terms energy: -139.204783 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.739 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -269.758182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758182 (E_RNA) where: Base-Base interactions energy: -150.443 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.303 local terms energy: -119.012867 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -16.532 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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -264.496918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.496918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.496918 (E_RNA) where: Base-Base interactions energy: -161.160 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.103 local terms energy: -103.233172 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -13.876 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -158.784308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.784308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.784308 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -40.641 Base-Backbone interact. energy: -1.844 local terms energy: -92.983370 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -563.751463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751463 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.092 local terms energy: -191.165052 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -542.018399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018399 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.561 local terms energy: -182.340327 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -543.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686162 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.382 local terms energy: -176.812628 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -488.068927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.068927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.068927 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -145.060 Base-Backbone interact. energy: 0.108 local terms energy: -143.428887 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -380.994897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.994897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.994897 (E_RNA) where: Base-Base interactions energy: -248.950 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.812 local terms energy: -131.233058 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -373.342248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.342248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.342248 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -102.571 Base-Backbone interact. energy: 1.014 local terms energy: -132.955220 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -355.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.775470 (E_RNA) where: Base-Base interactions energy: -236.247 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.790 local terms energy: -118.738579 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.336 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -272.249461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.249461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.249461 (E_RNA) where: Base-Base interactions energy: -158.758 where: short stacking energy: -62.454 Base-Backbone interact. energy: -1.187 local terms energy: -112.303706 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -12.819 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: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -266.269049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.269049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.269049 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -83.102 Base-Backbone interact. energy: -0.892 local terms energy: -128.592396 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -146.756777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.756777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.756777 (E_RNA) where: Base-Base interactions energy: -55.877 where: short stacking energy: -41.274 Base-Backbone interact. energy: -0.660 local terms energy: -90.219289 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: 5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -569.966520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966520 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.227 local terms energy: -186.068991 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -555.307862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307862 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.651 local terms energy: -179.160432 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.607 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: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -527.505626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505626 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.109 local terms energy: -171.953633 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -488.033399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.033399 (E_RNA) where: Base-Base interactions energy: -338.207 where: short stacking energy: -149.267 Base-Backbone interact. energy: 1.458 local terms energy: -151.284025 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -385.758815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758815 (E_RNA) where: Base-Base interactions energy: -251.985 where: short stacking energy: -125.257 Base-Backbone interact. energy: -2.104 local terms energy: -131.669954 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -384.604259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.604259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.604259 (E_RNA) where: Base-Base interactions energy: -242.626 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.793 local terms energy: -141.184682 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -365.661597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.661597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661597 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.236 local terms energy: -143.619429 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -252.896437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.896437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.896437 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -87.200 Base-Backbone interact. energy: 1.303 local terms energy: -103.848875 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -263.827706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827706 (E_RNA) where: Base-Base interactions energy: -151.873 where: short stacking energy: -73.416 Base-Backbone interact. energy: -0.121 local terms energy: -111.834502 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -161.886598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.886598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.886598 (E_RNA) where: Base-Base interactions energy: -69.206 where: short stacking energy: -57.857 Base-Backbone interact. energy: 3.787 local terms energy: -96.466986 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -553.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680062 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -173.493 Base-Backbone interact. energy: 0.198 local terms energy: -173.692784 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -52.574 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: 116 Temperature: 0.950000 Total energy: -544.467108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.467108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467108 (E_RNA) where: Base-Base interactions energy: -375.564 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.545 local terms energy: -168.358185 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -45.731 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -511.023175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.023175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.023175 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.243 local terms energy: -173.534758 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -502.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360178 (E_RNA) where: Base-Base interactions energy: -337.444 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.400 local terms energy: -164.516624 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -388.034599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.034599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.034599 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.135 local terms energy: -150.382473 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -380.715767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.715767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715767 (E_RNA) where: Base-Base interactions energy: -242.082 where: short stacking energy: -112.600 Base-Backbone interact. energy: -0.660 local terms energy: -137.973947 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -25.251 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -343.131836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131836 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -107.092 Base-Backbone interact. energy: 1.078 local terms energy: -127.904155 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -256.232117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.232117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.232117 (E_RNA) where: Base-Base interactions energy: -148.072 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.226 local terms energy: -107.934107 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -261.089536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.089536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.089536 (E_RNA) where: Base-Base interactions energy: -141.182 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.379 local terms energy: -119.528075 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -16.935 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -164.894158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.894158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.894158 (E_RNA) where: Base-Base interactions energy: -75.972 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.436 local terms energy: -88.485840 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -548.384750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384750 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -156.647 Base-Backbone interact. energy: -1.559 local terms energy: -184.973896 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -47.504 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -561.716094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716094 (E_RNA) where: Base-Base interactions energy: -372.902 where: short stacking energy: -177.470 Base-Backbone interact. energy: 0.739 local terms energy: -189.553092 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -509.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.638173 (E_RNA) where: Base-Base interactions energy: -339.639 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.276 local terms energy: -169.723534 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.853 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -514.556824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.556824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556824 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.257 local terms energy: -172.731034 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -52.026 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -410.873189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.873189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.873189 (E_RNA) where: Base-Base interactions energy: -250.582 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.124 local terms energy: -160.167275 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -373.818121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.818121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.818121 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.149 local terms energy: -143.597343 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -342.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.548863 (E_RNA) where: Base-Base interactions energy: -210.952 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.153 local terms energy: -131.444025 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -22.239 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -275.854016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.854016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.854016 (E_RNA) where: Base-Base interactions energy: -159.422 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.331 local terms energy: -116.100347 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -258.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.059325 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.382 local terms energy: -118.927828 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -152.870499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.870499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.870499 (E_RNA) where: Base-Base interactions energy: -72.341 where: short stacking energy: -36.327 Base-Backbone interact. energy: 1.403 local terms energy: -81.932141 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: 7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -558.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687613 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -168.145 Base-Backbone interact. energy: -1.081 local terms energy: -182.647481 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -539.769438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769438 (E_RNA) where: Base-Base interactions energy: -365.672 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.757 local terms energy: -173.340672 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -522.474206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.474206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474206 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.526 local terms energy: -164.010728 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -497.728964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.728964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.728964 (E_RNA) where: Base-Base interactions energy: -324.194 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.021 local terms energy: -173.513107 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -385.266656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.266656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.266656 (E_RNA) where: Base-Base interactions energy: -238.459 where: short stacking energy: -115.734 Base-Backbone interact. energy: -1.244 local terms energy: -145.563017 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -23.017 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -372.905281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.905281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.905281 (E_RNA) where: Base-Base interactions energy: -224.136 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.467 local terms energy: -148.302797 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -27.371 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: 118 Temperature: 1.200000 Total energy: -261.349739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.349739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.349739 (E_RNA) where: Base-Base interactions energy: -142.431 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.253 local terms energy: -118.665463 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -11.284 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -355.968054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.968054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.968054 (E_RNA) where: Base-Base interactions energy: -222.206 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.395 local terms energy: -133.367094 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -257.492201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.492201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.492201 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -77.526 Base-Backbone interact. energy: 0.557 local terms energy: -107.620333 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -178.569447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.569447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.569447 (E_RNA) where: Base-Base interactions energy: -82.955 where: short stacking energy: -45.234 Base-Backbone interact. energy: 0.427 local terms energy: -96.042214 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: 6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -569.855088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855088 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.029 local terms energy: -184.532177 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -531.395344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.395344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395344 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.093 local terms energy: -180.265552 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -46.537 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -496.612109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.612109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.612109 (E_RNA) where: Base-Base interactions energy: -330.511 where: short stacking energy: -137.701 Base-Backbone interact. energy: -1.699 local terms energy: -164.401566 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -486.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679714 (E_RNA) where: Base-Base interactions energy: -317.831 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.275 local terms energy: -168.574110 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -384.491520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.491520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.491520 (E_RNA) where: Base-Base interactions energy: -242.885 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.298 local terms energy: -141.308440 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -372.326491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.326491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.326491 (E_RNA) where: Base-Base interactions energy: -225.219 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.460 local terms energy: -146.647935 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -234.196565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.196565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.196565 (E_RNA) where: Base-Base interactions energy: -108.480 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.954 local terms energy: -124.762026 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -11.101 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: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -312.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.663531 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.305 local terms energy: -125.374242 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -248.895859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.895859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.895859 (E_RNA) where: Base-Base interactions energy: -130.409 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.357 local terms energy: -118.129742 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -150.574294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.574294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.574294 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.842 local terms energy: -102.051825 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -536.526813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526813 (E_RNA) where: Base-Base interactions energy: -368.928 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.196 local terms energy: -167.402277 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -45.119 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -574.160518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160518 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -159.096 Base-Backbone interact. energy: 1.084 local terms energy: -182.008842 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -503.761511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761511 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -148.029 Base-Backbone interact. energy: 0.384 local terms energy: -161.602545 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -490.003255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.003255 (E_RNA) where: Base-Base interactions energy: -332.329 where: short stacking energy: -136.739 Base-Backbone interact. energy: -1.247 local terms energy: -156.427406 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -36.260 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -393.450757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.450757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.450757 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.267 local terms energy: -153.664332 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -365.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.564219 (E_RNA) where: Base-Base interactions energy: -221.877 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.304 local terms energy: -143.383447 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -286.703264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.703264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703264 (E_RNA) where: Base-Base interactions energy: -159.910 where: short stacking energy: -92.687 Base-Backbone interact. energy: 0.602 local terms energy: -127.395852 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -264.699165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.699165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.699165 (E_RNA) where: Base-Base interactions energy: -147.361 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.358 local terms energy: -116.979785 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -279.403034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.403034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403034 (E_RNA) where: Base-Base interactions energy: -166.886 where: short stacking energy: -87.448 Base-Backbone interact. energy: -1.479 local terms energy: -111.038225 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -157.206130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.206130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.206130 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.357 local terms energy: -107.401390 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -22.480 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -544.910652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.910652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910652 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.026 local terms energy: -183.856751 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -566.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.959349 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -173.732 Base-Backbone interact. energy: 0.046 local terms energy: -171.774765 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.436 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: 121 Temperature: 1.000000 Total energy: -516.006268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.006268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006268 (E_RNA) where: Base-Base interactions energy: -334.852 where: short stacking energy: -154.567 Base-Backbone interact. energy: 0.299 local terms energy: -181.453793 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -506.662619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.662619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662619 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.073 local terms energy: -156.277825 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -409.299143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.299143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.299143 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -113.822 Base-Backbone interact. energy: 0.088 local terms energy: -153.028212 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -377.839724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.839724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839724 (E_RNA) where: Base-Base interactions energy: -230.985 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.815 local terms energy: -146.040019 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -25.897 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -300.800935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.800935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.800935 (E_RNA) where: Base-Base interactions energy: -165.535 where: short stacking energy: -90.946 Base-Backbone interact. energy: -1.206 local terms energy: -134.059841 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -283.516950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.516950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516950 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.013 local terms energy: -119.441562 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -254.454259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.454259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.454259 (E_RNA) where: Base-Base interactions energy: -145.272 where: short stacking energy: -73.380 Base-Backbone interact. energy: -1.155 local terms energy: -108.026735 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -171.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.779699 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -47.527 Base-Backbone interact. energy: -0.157 local terms energy: -101.449185 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -548.874505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874505 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -167.930 Base-Backbone interact. energy: 0.595 local terms energy: -188.249064 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -559.430473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430473 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -183.875 Base-Backbone interact. energy: -0.067 local terms energy: -159.688330 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -526.840993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840993 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -157.847 Base-Backbone interact. energy: 0.314 local terms energy: -183.842961 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.210 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -481.010003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.010003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.010003 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -122.746 Base-Backbone interact. energy: 1.731 local terms energy: -159.917748 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -419.264472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.264472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.264472 (E_RNA) where: Base-Base interactions energy: -279.450 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.600 local terms energy: -139.213813 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -368.405101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.405101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405101 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.653 local terms energy: -135.797683 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -310.267796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.267796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.267796 (E_RNA) where: Base-Base interactions energy: -174.497 where: short stacking energy: -91.733 Base-Backbone interact. energy: 4.204 local terms energy: -139.975174 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -264.911030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.911030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.911030 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.181 local terms energy: -121.261474 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -276.891147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.891147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891147 (E_RNA) where: Base-Base interactions energy: -154.360 where: short stacking energy: -79.162 Base-Backbone interact. energy: -1.329 local terms energy: -121.202606 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -17.156 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: 122 Temperature: 1.350000 Total energy: -157.816101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.816101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.816101 (E_RNA) where: Base-Base interactions energy: -53.661 where: short stacking energy: -40.409 Base-Backbone interact. energy: 0.468 local terms energy: -104.623255 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 2.528 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -552.555243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555243 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.233 local terms energy: -183.970514 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -51.597 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -559.713071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713071 (E_RNA) where: Base-Base interactions energy: -389.762 where: short stacking energy: -165.610 Base-Backbone interact. energy: 0.237 local terms energy: -170.188572 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.883 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -512.073543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.073543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073543 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.556 local terms energy: -165.736797 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.167 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: 123 Temperature: 1.050000 Total energy: -482.110251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.110251 (E_RNA) where: Base-Base interactions energy: -327.901 where: short stacking energy: -129.845 Base-Backbone interact. energy: 2.515 local terms energy: -156.724914 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -27.969 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: 123 Temperature: 1.100000 Total energy: -411.276162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.276162 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.589 local terms energy: -149.160317 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -373.541537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.541537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541537 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.325 local terms energy: -135.840721 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -287.815350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.815350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.815350 (E_RNA) where: Base-Base interactions energy: -162.074 where: short stacking energy: -87.833 Base-Backbone interact. energy: 2.165 local terms energy: -127.906329 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -264.390182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.390182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.390182 (E_RNA) where: Base-Base interactions energy: -142.272 where: short stacking energy: -70.089 Base-Backbone interact. energy: -1.430 local terms energy: -120.688230 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -10.366 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -237.127584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.127584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.127584 (E_RNA) where: Base-Base interactions energy: -136.367 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.233 local terms energy: -100.526998 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.775 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -152.888439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.888439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.888439 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -54.333 Base-Backbone interact. energy: -0.422 local terms energy: -92.942882 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -564.690935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690935 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.818 local terms energy: -185.748775 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -529.662917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.662917 (E_RNA) where: Base-Base interactions energy: -359.048 where: short stacking energy: -150.360 Base-Backbone interact. energy: -1.015 local terms energy: -169.599929 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -47.885 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -531.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064367 (E_RNA) where: Base-Base interactions energy: -358.925 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.439 local terms energy: -171.700901 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -478.018954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018954 (E_RNA) where: Base-Base interactions energy: -332.240 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.581 local terms energy: -145.197557 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -32.586 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -383.210922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.210922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.210922 (E_RNA) where: Base-Base interactions energy: -247.436 where: short stacking energy: -109.458 Base-Backbone interact. energy: -1.066 local terms energy: -134.709210 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -26.968 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -339.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153186 (E_RNA) where: Base-Base interactions energy: -211.433 where: short stacking energy: -112.608 Base-Backbone interact. energy: -1.344 local terms energy: -126.375746 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -18.727 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -289.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.699707 (E_RNA) where: Base-Base interactions energy: -166.828 where: short stacking energy: -99.577 Base-Backbone interact. energy: -1.106 local terms energy: -121.765319 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -270.465351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.465351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.465351 (E_RNA) where: Base-Base interactions energy: -145.615 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.274 local terms energy: -124.576259 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -267.924116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.924116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.924116 (E_RNA) where: Base-Base interactions energy: -149.476 where: short stacking energy: -76.244 Base-Backbone interact. energy: -1.168 local terms energy: -117.280701 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -149.615957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.615957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.615957 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -44.910 Base-Backbone interact. energy: -1.317 local terms energy: -98.258755 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -12.189 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -567.752334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752334 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.262 local terms energy: -190.394224 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.077 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -546.494804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494804 (E_RNA) where: Base-Base interactions energy: -368.617 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.069 local terms energy: -177.809151 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -526.777823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.777823 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.614 local terms energy: -170.512316 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -484.936208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.936208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.936208 (E_RNA) where: Base-Base interactions energy: -348.150 where: short stacking energy: -142.671 Base-Backbone interact. energy: 0.954 local terms energy: -137.739656 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.122 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -369.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.669591 (E_RNA) where: Base-Base interactions energy: -234.272 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.306 local terms energy: -135.091489 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -360.680858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680858 (E_RNA) where: Base-Base interactions energy: -222.022 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.359 local terms energy: -138.299874 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -291.921048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.921048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.921048 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.124 local terms energy: -117.899403 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -259.704192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.704192 (E_RNA) where: Base-Base interactions energy: -131.284 where: short stacking energy: -68.655 Base-Backbone interact. energy: 0.034 local terms energy: -128.454158 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -257.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.923646 (E_RNA) where: Base-Base interactions energy: -151.451 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.564 local terms energy: -105.908371 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -150.715629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.715629 (E_RNA) where: Base-Base interactions energy: -53.750 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.000 local terms energy: -96.965222 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -17.228 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -542.749700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749700 (E_RNA) where: Base-Base interactions energy: -360.709 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.895 local terms energy: -181.145678 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.814 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: 126 Temperature: 0.950000 Total energy: -555.286414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.286414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286414 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.613 local terms energy: -175.364053 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -528.542663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542663 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.100 local terms energy: -177.481490 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -490.499761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.499761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499761 (E_RNA) where: Base-Base interactions energy: -332.274 where: short stacking energy: -145.890 Base-Backbone interact. energy: 0.813 local terms energy: -159.038538 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -36.036 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: 126 Temperature: 1.100000 Total energy: -374.796818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.796818 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.830 local terms energy: -145.767002 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -359.820826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.820826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820826 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -113.339 Base-Backbone interact. energy: -1.797 local terms energy: -140.104683 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -283.602592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.602592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.602592 (E_RNA) where: Base-Base interactions energy: -160.950 where: short stacking energy: -81.163 Base-Backbone interact. energy: 0.351 local terms energy: -123.003504 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -269.848282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.848282 (E_RNA) where: Base-Base interactions energy: -136.050 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.296 local terms energy: -133.502811 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -156.151720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.151720 (E_RNA) where: Base-Base interactions energy: -55.245 where: short stacking energy: -43.513 Base-Backbone interact. energy: -1.352 local terms energy: -99.554952 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -249.263473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.263473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.263473 (E_RNA) where: Base-Base interactions energy: -140.343 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.366 local terms energy: -108.553589 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -9.433 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -536.875587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875587 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.740 local terms energy: -169.025620 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -544.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588895 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.481 local terms energy: -171.686876 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -554.164464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164464 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.653 local terms energy: -171.422434 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -484.293719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.293719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.293719 (E_RNA) where: Base-Base interactions energy: -325.713 where: short stacking energy: -141.807 Base-Backbone interact. energy: 0.479 local terms energy: -159.060056 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -390.864245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.864245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.864245 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.205 local terms energy: -138.934303 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -372.382843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.382843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.382843 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.132 local terms energy: -126.105047 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -278.777942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.777942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.777942 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.923 local terms energy: -122.617134 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -14.636 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -276.993445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.993445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.993445 (E_RNA) where: Base-Base interactions energy: -152.281 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.778 local terms energy: -123.933991 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -171.444357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.444357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.444357 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -54.856 Base-Backbone interact. energy: 0.254 local terms energy: -105.084025 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -250.146819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.146819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.146819 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -82.617 Base-Backbone interact. energy: -1.509 local terms energy: -110.079456 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -544.335408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.335408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335408 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.820 local terms energy: -184.634393 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -536.988013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988013 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.154 local terms energy: -178.871863 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -47.603 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -551.348147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348147 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -167.372 Base-Backbone interact. energy: 0.431 local terms energy: -176.264299 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -487.569769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569769 (E_RNA) where: Base-Base interactions energy: -340.246 where: short stacking energy: -137.779 Base-Backbone interact. energy: 0.696 local terms energy: -148.019559 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.227 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -381.275060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275060 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -125.100 Base-Backbone interact. energy: -0.404 local terms energy: -147.031859 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -377.702355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.702355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.702355 (E_RNA) where: Base-Base interactions energy: -233.888 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.164 local terms energy: -143.650066 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -313.763680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.763680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.763680 (E_RNA) where: Base-Base interactions energy: -196.836 where: short stacking energy: -95.337 Base-Backbone interact. energy: -1.080 local terms energy: -115.847506 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -236.401394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.401394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.401394 (E_RNA) where: Base-Base interactions energy: -122.589 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.157 local terms energy: -113.655179 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -4.318 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -264.207467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.207467 (E_RNA) where: Base-Base interactions energy: -144.497 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.952 local terms energy: -118.758341 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -152.401581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.401581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.401581 (E_RNA) where: Base-Base interactions energy: -47.955 where: short stacking energy: -46.518 Base-Backbone interact. energy: 0.833 local terms energy: -105.279066 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -561.388985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388985 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.794 local terms energy: -182.586887 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -560.237568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237568 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.176 local terms energy: -174.487310 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -523.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595465 (E_RNA) where: Base-Base interactions energy: -345.310 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.211 local terms energy: -178.073945 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.439 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -495.800941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.800941 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -144.266 Base-Backbone interact. energy: 1.664 local terms energy: -159.455815 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -37.130 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -394.467491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.467491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467491 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.063 local terms energy: -154.894821 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -31.377 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -346.558994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.558994 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.252 local terms energy: -138.699583 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -302.498802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.498802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498802 (E_RNA) where: Base-Base interactions energy: -175.759 where: short stacking energy: -86.735 Base-Backbone interact. energy: 0.104 local terms energy: -126.844437 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -269.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.525347 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.691 local terms energy: -123.579199 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -236.289175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.289175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.289175 (E_RNA) where: Base-Base interactions energy: -124.686 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.133 local terms energy: -111.470055 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -149.470230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.470230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.470230 (E_RNA) where: Base-Base interactions energy: -51.014 where: short stacking energy: -44.693 Base-Backbone interact. energy: 0.925 local terms energy: -99.380936 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: 5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -568.556436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556436 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -179.880 Base-Backbone interact. energy: -0.072 local terms energy: -181.680327 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -546.363313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.363313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.363313 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -166.946 Base-Backbone interact. energy: 1.258 local terms energy: -185.604958 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.959 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -523.688150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.688150 (E_RNA) where: Base-Base interactions energy: -351.443 where: short stacking energy: -154.720 Base-Backbone interact. energy: 0.231 local terms energy: -172.476250 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -506.353629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.353629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353629 (E_RNA) where: Base-Base interactions energy: -339.194 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.370 local terms energy: -166.789925 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -42.118 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -365.153768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.153768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.153768 (E_RNA) where: Base-Base interactions energy: -230.084 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.618 local terms energy: -134.452372 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -362.441952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.441952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.441952 (E_RNA) where: Base-Base interactions energy: -237.536 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.883 local terms energy: -124.023268 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -287.438614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.438614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.438614 (E_RNA) where: Base-Base interactions energy: -156.750 where: short stacking energy: -79.451 Base-Backbone interact. energy: -0.594 local terms energy: -130.094969 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -283.098434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.098434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.098434 (E_RNA) where: Base-Base interactions energy: -139.467 where: short stacking energy: -74.342 Base-Backbone interact. energy: 0.065 local terms energy: -143.696824 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -15.610 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -263.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.134572 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -89.016 Base-Backbone interact. energy: 2.771 local terms energy: -115.857973 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -21.402 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: 130 Temperature: 1.350000 Total energy: -142.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.061173 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -35.160 Base-Backbone interact. energy: -0.682 local terms energy: -92.416567 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: 7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -552.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272197 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.672 local terms energy: -175.798694 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -542.978245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.978245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978245 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.020 local terms energy: -181.532262 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -536.419344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.419344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.419344 (E_RNA) where: Base-Base interactions energy: -357.792 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.265 local terms energy: -178.362463 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -49.255 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -499.938986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938986 (E_RNA) where: Base-Base interactions energy: -341.497 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.863 local terms energy: -157.578709 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -39.320 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -389.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.350164 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -124.467 Base-Backbone interact. energy: 0.266 local terms energy: -151.118692 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.414 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -378.198707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.198707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.198707 (E_RNA) where: Base-Base interactions energy: -233.742 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.749 local terms energy: -143.706956 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -283.413635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.413635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.413635 (E_RNA) where: Base-Base interactions energy: -164.667 where: short stacking energy: -81.599 Base-Backbone interact. energy: 2.059 local terms energy: -120.806263 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -11.706 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -262.293879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.293879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.293879 (E_RNA) where: Base-Base interactions energy: -140.677 where: short stacking energy: -81.919 Base-Backbone interact. energy: -1.061 local terms energy: -120.556282 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -8.915 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -258.488072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.488072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488072 (E_RNA) where: Base-Base interactions energy: -142.971 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.568 local terms energy: -114.949116 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.274 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -157.245015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.245015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.245015 (E_RNA) where: Base-Base interactions energy: -61.509 where: short stacking energy: -59.834 Base-Backbone interact. energy: 5.695 local terms energy: -101.431001 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -549.951033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.951033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.951033 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.623 local terms energy: -186.563563 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -553.523659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523659 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -166.273 Base-Backbone interact. energy: 0.960 local terms energy: -179.888167 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.521 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -523.361071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361071 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.640 local terms energy: -166.867787 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -43.417 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -510.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.497624 (E_RNA) where: Base-Base interactions energy: -350.153 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.055 local terms energy: -160.290397 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -40.098 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -382.520158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.520158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.520158 (E_RNA) where: Base-Base interactions energy: -244.139 where: short stacking energy: -110.206 Base-Backbone interact. energy: -1.448 local terms energy: -136.933692 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -369.965451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.965451 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.796 local terms energy: -129.201081 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -286.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.709551 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.097 local terms energy: -122.256169 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -12.294 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -281.014424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.014424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.014424 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -82.438 Base-Backbone interact. energy: 0.038 local terms energy: -112.236103 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -20.615 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -258.125211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.125211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.125211 (E_RNA) where: Base-Base interactions energy: -148.268 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.548 local terms energy: -109.309296 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -150.817968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.817968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.817968 (E_RNA) where: Base-Base interactions energy: -53.510 where: short stacking energy: -53.510 Base-Backbone interact. energy: -0.318 local terms energy: -96.989374 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: 3.808 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -556.511106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511106 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.739 local terms energy: -189.670729 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -54.771 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -535.486241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486241 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.585 local terms energy: -188.834579 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -522.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000754 (E_RNA) where: Base-Base interactions energy: -353.405 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.069 local terms energy: -168.527548 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -530.823755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.823755 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -152.712 Base-Backbone interact. energy: 0.570 local terms energy: -158.629874 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -43.375 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: 133 Temperature: 1.100000 Total energy: -413.444193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.444193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.444193 (E_RNA) where: Base-Base interactions energy: -256.935 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.143 local terms energy: -156.367151 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -20.780 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -364.964230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.964230 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.136 local terms energy: -135.796842 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -21.617 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -295.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.056061 (E_RNA) where: Base-Base interactions energy: -170.109 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.282 local terms energy: -124.664442 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -305.369469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369469 (E_RNA) where: Base-Base interactions energy: -189.397 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.752 local terms energy: -115.219852 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -244.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.697772 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.634 local terms energy: -108.797077 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -136.956286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.956286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.956286 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -30.797 Base-Backbone interact. energy: 0.620 local terms energy: -100.038244 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: 1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -541.204074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204074 (E_RNA) where: Base-Base interactions energy: -353.344 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.104 local terms energy: -187.755432 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -539.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782387 (E_RNA) where: Base-Base interactions energy: -360.790 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.043 local terms energy: -178.949469 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -530.845469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845469 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.777 local terms energy: -171.560779 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.059 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -523.591628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591628 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.227 local terms energy: -159.344336 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -38.676 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -408.605527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.605527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.605527 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.308 local terms energy: -160.916119 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -355.327079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.327079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.327079 (E_RNA) where: Base-Base interactions energy: -237.646 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.764 local terms energy: -116.917148 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -22.324 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -284.539203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.539203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.539203 (E_RNA) where: Base-Base interactions energy: -154.354 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.392 local terms energy: -129.793840 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -272.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881584 (E_RNA) where: Base-Base interactions energy: -147.116 where: short stacking energy: -77.956 Base-Backbone interact. energy: 0.253 local terms energy: -126.018550 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -19.063 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -254.843018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.843018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.843018 (E_RNA) where: Base-Base interactions energy: -155.885 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.143 local terms energy: -98.815303 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -153.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.766991 (E_RNA) where: Base-Base interactions energy: -53.889 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.979 local terms energy: -98.899664 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -10.137 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -550.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033840 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.541 local terms energy: -176.738602 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -54.811 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -538.518833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.518833 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.430 local terms energy: -175.761733 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.896 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -550.683482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683482 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.477 local terms energy: -171.851639 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -55.573 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -512.323624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.323624 (E_RNA) where: Base-Base interactions energy: -352.190 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.288 local terms energy: -159.845756 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -35.666 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -411.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.016713 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.642 local terms energy: -148.770892 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -383.893542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.893542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.893542 (E_RNA) where: Base-Base interactions energy: -242.497 where: short stacking energy: -118.322 Base-Backbone interact. energy: -1.136 local terms energy: -140.259981 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -285.812527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.812527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.812527 (E_RNA) where: Base-Base interactions energy: -157.730 where: short stacking energy: -92.753 Base-Backbone interact. energy: 1.601 local terms energy: -129.683848 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -276.833125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.833125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.833125 (E_RNA) where: Base-Base interactions energy: -154.130 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.619 local terms energy: -122.083868 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -273.693168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.693168 (E_RNA) where: Base-Base interactions energy: -158.797 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.769 local terms energy: -114.126535 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -153.988145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.988145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.988145 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.572 local terms energy: -90.622070 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -540.941447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.941447 (E_RNA) where: Base-Base interactions energy: -353.280 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.112 local terms energy: -187.549749 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -542.107593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107593 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -165.660 Base-Backbone interact. energy: -1.340 local terms energy: -187.069798 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -527.202482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202482 (E_RNA) where: Base-Base interactions energy: -365.474 where: short stacking energy: -150.653 Base-Backbone interact. energy: 2.118 local terms energy: -163.846150 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -38.388 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -535.836077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836077 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.234 local terms energy: -179.502583 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -52.311 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -384.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.327824 (E_RNA) where: Base-Base interactions energy: -223.923 where: short stacking energy: -109.007 Base-Backbone interact. energy: 0.103 local terms energy: -160.507641 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -347.456338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.456338 (E_RNA) where: Base-Base interactions energy: -215.341 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.959 local terms energy: -131.156150 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -297.752091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.752091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.752091 (E_RNA) where: Base-Base interactions energy: -174.570 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.005 local terms energy: -123.176817 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -270.430013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.430013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.430013 (E_RNA) where: Base-Base interactions energy: -149.327 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.348 local terms energy: -120.755119 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -242.488517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.488517 (E_RNA) where: Base-Base interactions energy: -144.558 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.438 local terms energy: -97.492254 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -12.605 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -173.275257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.275257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.275257 (E_RNA) where: Base-Base interactions energy: -61.354 where: short stacking energy: -53.272 Base-Backbone interact. energy: -0.361 local terms energy: -111.561072 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -561.369567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369567 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.122 local terms energy: -184.557775 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -545.540532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540532 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.756 local terms energy: -173.679742 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -533.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443700 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.511 local terms energy: -180.433281 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -530.290789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.290789 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -150.294 Base-Backbone interact. energy: 0.674 local terms energy: -169.708553 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -40.749 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -409.320717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.320717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.320717 (E_RNA) where: Base-Base interactions energy: -258.019 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.568 local terms energy: -150.733289 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -29.904 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -307.904926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.904926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.904926 (E_RNA) where: Base-Base interactions energy: -163.500 where: short stacking energy: -94.503 Base-Backbone interact. energy: 0.642 local terms energy: -145.046475 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -361.697809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.697809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.697809 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.925 local terms energy: -136.570072 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -23.180 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -308.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.554342 (E_RNA) where: Base-Base interactions energy: -172.838 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.695 local terms energy: -135.021745 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -228.409781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.409781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.409781 (E_RNA) where: Base-Base interactions energy: -115.624 where: short stacking energy: -56.155 Base-Backbone interact. energy: -0.482 local terms energy: -112.304261 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -156.698412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.698412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.698412 (E_RNA) where: Base-Base interactions energy: -46.938 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.500 local terms energy: -109.260309 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -563.149296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.149296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149296 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -164.569 Base-Backbone interact. energy: 0.447 local terms energy: -188.722842 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -53.742 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -525.078990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078990 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -143.310 Base-Backbone interact. energy: 1.958 local terms energy: -175.028077 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -530.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.894578 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.137 local terms energy: -165.812522 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -44.481 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -507.788536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788536 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.523 local terms energy: -170.827138 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -411.017524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.017524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.017524 (E_RNA) where: Base-Base interactions energy: -271.841 where: short stacking energy: -129.931 Base-Backbone interact. energy: 0.049 local terms energy: -139.225693 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -22.243 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -321.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.024743 (E_RNA) where: Base-Base interactions energy: -199.825 where: short stacking energy: -99.537 Base-Backbone interact. energy: 0.125 local terms energy: -121.324433 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -358.801896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.801896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.801896 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.266 local terms energy: -133.036681 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -31.759 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -266.777436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.777436 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.201 local terms energy: -118.530421 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -215.906422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.906422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.906422 (E_RNA) where: Base-Base interactions energy: -114.338 where: short stacking energy: -66.254 Base-Backbone interact. energy: -2.155 local terms energy: -99.413679 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -159.092839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.092839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.092839 (E_RNA) where: Base-Base interactions energy: -60.513 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.494 local terms energy: -98.086050 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -12.083 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -565.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486523 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -170.213 Base-Backbone interact. energy: -1.182 local terms energy: -187.670737 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -57.687 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -556.812207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812207 (E_RNA) where: Base-Base interactions energy: -378.762 where: short stacking energy: -154.626 Base-Backbone interact. energy: -1.504 local terms energy: -176.545596 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -508.694422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.694422 (E_RNA) where: Base-Base interactions energy: -345.312 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.519 local terms energy: -162.863894 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -510.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.668167 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.482 local terms energy: -155.877399 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -416.570028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.570028 (E_RNA) where: Base-Base interactions energy: -276.309 where: short stacking energy: -123.882 Base-Backbone interact. energy: -1.383 local terms energy: -138.878240 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -374.430008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.430008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.430008 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.631 local terms energy: -144.928322 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -27.870 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -297.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.344220 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -95.198 Base-Backbone interact. energy: -0.638 local terms energy: -115.804321 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -275.209027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.209027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.209027 (E_RNA) where: Base-Base interactions energy: -159.639 where: short stacking energy: -97.133 Base-Backbone interact. energy: 1.390 local terms energy: -116.959788 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -16.258 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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -238.708667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.708667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.708667 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -75.626 Base-Backbone interact. energy: 1.767 local terms energy: -123.660751 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -161.970559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.970559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.970559 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -42.495 Base-Backbone interact. energy: 0.186 local terms energy: -107.200128 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -576.598252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598252 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.170 local terms energy: -180.038593 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -52.290 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -539.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.754845 (E_RNA) where: Base-Base interactions energy: -357.321 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.828 local terms energy: -181.606209 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -51.250 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -539.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242721 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.222 local terms energy: -161.867133 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -43.273 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -497.123989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123989 (E_RNA) where: Base-Base interactions energy: -331.478 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.856 local terms energy: -164.789824 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -52.318 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -398.255049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255049 (E_RNA) where: Base-Base interactions energy: -246.510 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.734 local terms energy: -151.011287 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -34.162 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -381.239486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.239486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.239486 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -112.171 Base-Backbone interact. energy: 0.850 local terms energy: -136.745010 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -30.009 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -281.386398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.386398 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -75.898 Base-Backbone interact. energy: 0.504 local terms energy: -132.152922 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -285.349253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.349253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.349253 (E_RNA) where: Base-Base interactions energy: -190.459 where: short stacking energy: -96.323 Base-Backbone interact. energy: 2.131 local terms energy: -97.020868 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -223.563424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.563424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.563424 (E_RNA) where: Base-Base interactions energy: -110.866 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.251 local terms energy: -112.445989 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -162.810771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.810771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.810771 (E_RNA) where: Base-Base interactions energy: -66.125 where: short stacking energy: -44.163 Base-Backbone interact. energy: 1.224 local terms energy: -97.909275 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -574.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513757 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -176.170 Base-Backbone interact. energy: 3.108 local terms energy: -185.004389 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.280 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -535.012257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012257 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.551 local terms energy: -171.936435 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -531.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560248 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.505 local terms energy: -153.330193 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.498 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -513.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593250 (E_RNA) where: Base-Base interactions energy: -338.500 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.039 local terms energy: -175.054439 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -400.450085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.450085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450085 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.848 local terms energy: -142.152842 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -363.544825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544825 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -97.903 Base-Backbone interact. energy: 0.685 local terms energy: -138.772165 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -289.123828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.123828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.123828 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.568 local terms energy: -143.510574 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -294.970255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.970255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.970255 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.316 local terms energy: -123.410175 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -241.572430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.572430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.572430 (E_RNA) where: Base-Base interactions energy: -142.698 where: short stacking energy: -88.869 Base-Backbone interact. energy: 0.190 local terms energy: -99.065187 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -9.466 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -155.729089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.729089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.729089 (E_RNA) where: Base-Base interactions energy: -55.979 where: short stacking energy: -48.715 Base-Backbone interact. energy: -0.466 local terms energy: -99.283527 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: 10.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -587.497139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.497139 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.006 local terms energy: -190.060004 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -542.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108188 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.304 local terms energy: -181.654434 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -516.208329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208329 (E_RNA) where: Base-Base interactions energy: -350.699 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.688 local terms energy: -164.821759 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -23.204 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -522.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812382 (E_RNA) where: Base-Base interactions energy: -351.524 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.224 local terms energy: -171.065028 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.604 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -384.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.775632 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.764 local terms energy: -135.498850 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -380.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.968255 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.630 local terms energy: -149.342667 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -27.055 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: 142 Temperature: 1.200000 Total energy: -273.392437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.392437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.392437 (E_RNA) where: Base-Base interactions energy: -151.753 where: short stacking energy: -69.094 Base-Backbone interact. energy: -0.570 local terms energy: -121.069307 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -275.680045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.680045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680045 (E_RNA) where: Base-Base interactions energy: -157.673 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.180 local terms energy: -117.827538 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -285.465439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465439 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.227 local terms energy: -122.967867 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -200.335365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.335365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.335365 (E_RNA) where: Base-Base interactions energy: -101.004 where: short stacking energy: -68.961 Base-Backbone interact. energy: 3.144 local terms energy: -102.475020 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -573.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103277 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -173.327 Base-Backbone interact. energy: 0.891 local terms energy: -188.975926 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -54.670 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -536.944692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944692 (E_RNA) where: Base-Base interactions energy: -352.445 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.032 local terms energy: -184.467460 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -525.879624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.879624 (E_RNA) where: Base-Base interactions energy: -365.498 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.403 local terms energy: -159.978993 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -511.981088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.981088 (E_RNA) where: Base-Base interactions energy: -342.903 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.625 local terms energy: -168.453349 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -426.571072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.571072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.571072 (E_RNA) where: Base-Base interactions energy: -281.635 where: short stacking energy: -131.406 Base-Backbone interact. energy: 2.340 local terms energy: -147.276189 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -386.065404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065404 (E_RNA) where: Base-Base interactions energy: -240.836 where: short stacking energy: -126.746 Base-Backbone interact. energy: 3.456 local terms energy: -148.685745 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -292.725447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.725447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.725447 (E_RNA) where: Base-Base interactions energy: -164.532 where: short stacking energy: -93.104 Base-Backbone interact. energy: 0.051 local terms energy: -128.244239 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -263.753328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.753328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.753328 (E_RNA) where: Base-Base interactions energy: -143.540 where: short stacking energy: -73.390 Base-Backbone interact. energy: -0.561 local terms energy: -119.652260 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -265.293819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.293819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.293819 (E_RNA) where: Base-Base interactions energy: -154.662 where: short stacking energy: -81.251 Base-Backbone interact. energy: 0.908 local terms energy: -111.539965 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -9.498 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -160.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.807235 (E_RNA) where: Base-Base interactions energy: -58.834 where: short stacking energy: -53.635 Base-Backbone interact. energy: 3.042 local terms energy: -105.016004 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -583.007403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007403 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -186.950 Base-Backbone interact. energy: -0.260 local terms energy: -190.840073 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -542.358326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358326 (E_RNA) where: Base-Base interactions energy: -365.357 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.349 local terms energy: -176.652658 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -528.502937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.502937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.502937 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.310 local terms energy: -177.405356 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -54.919 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -510.210147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.210147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210147 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.205 local terms energy: -160.295072 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -40.165 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -396.145506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.145506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.145506 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.328 local terms energy: -159.008640 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -428.194571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194571 (E_RNA) where: Base-Base interactions energy: -274.319 where: short stacking energy: -118.346 Base-Backbone interact. energy: -1.468 local terms energy: -152.407774 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -278.851664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.851664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851664 (E_RNA) where: Base-Base interactions energy: -148.088 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.428 local terms energy: -130.335649 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -267.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569079 (E_RNA) where: Base-Base interactions energy: -151.862 where: short stacking energy: -84.820 Base-Backbone interact. energy: -0.614 local terms energy: -115.092328 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -251.214608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.214608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.214608 (E_RNA) where: Base-Base interactions energy: -132.785 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.224 local terms energy: -118.206292 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -14.489 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -154.663185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.663185 (E_RNA) where: Base-Base interactions energy: -45.369 where: short stacking energy: -36.817 Base-Backbone interact. energy: 0.215 local terms energy: -109.509241 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.417 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -577.182013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182013 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -179.544 Base-Backbone interact. energy: -0.078 local terms energy: -183.742328 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -542.089733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089733 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -151.967 Base-Backbone interact. energy: 0.726 local terms energy: -174.454912 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -519.965731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965731 (E_RNA) where: Base-Base interactions energy: -350.203 where: short stacking energy: -162.006 Base-Backbone interact. energy: 3.041 local terms energy: -172.803355 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -51.411 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -503.285310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.285310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.285310 (E_RNA) where: Base-Base interactions energy: -346.598 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.316 local terms energy: -156.371324 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -31.236 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -388.676087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.676087 (E_RNA) where: Base-Base interactions energy: -249.450 where: short stacking energy: -117.847 Base-Backbone interact. energy: -0.229 local terms energy: -138.996771 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.859 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -444.105332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.105332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.105332 (E_RNA) where: Base-Base interactions energy: -290.258 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.905 local terms energy: -152.941962 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -34.043 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -274.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.838631 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -93.535 Base-Backbone interact. energy: 4.688 local terms energy: -115.750626 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -13.751 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -276.310046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310046 (E_RNA) where: Base-Base interactions energy: -154.689 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.281 local terms energy: -121.340286 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -16.529 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: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -195.065334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.065334 (E_RNA) where: Base-Base interactions energy: -90.371 where: short stacking energy: -55.379 Base-Backbone interact. energy: 2.068 local terms energy: -106.762574 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -148.733030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.733030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.733030 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.343 local terms energy: -88.399925 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -568.072574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.072574 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -174.212 Base-Backbone interact. energy: 0.855 local terms energy: -180.618142 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -560.048523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048523 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.061 local terms energy: -185.325094 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -498.318467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.318467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.318467 (E_RNA) where: Base-Base interactions energy: -345.716 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.793 local terms energy: -151.809277 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -21.643 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -516.212726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.212726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.212726 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.170 local terms energy: -170.034661 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -51.216 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -439.305453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.305453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.305453 (E_RNA) where: Base-Base interactions energy: -285.138 where: short stacking energy: -122.559 Base-Backbone interact. energy: -0.226 local terms energy: -153.941897 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -384.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.798935 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.792 local terms energy: -135.317534 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -25.993 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -279.156613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.156613 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.798 local terms energy: -102.686174 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -18.033 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -264.984408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.984408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.984408 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -85.489 Base-Backbone interact. energy: -1.879 local terms energy: -120.411445 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -9.881 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -261.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.794623 (E_RNA) where: Base-Base interactions energy: -154.230 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.597 local terms energy: -106.967529 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -9.343 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -154.048757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.048757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.048757 (E_RNA) where: Base-Base interactions energy: -64.899 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.678 local terms energy: -88.472541 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -5.278 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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -568.694037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694037 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -179.753 Base-Backbone interact. energy: -0.404 local terms energy: -183.320733 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -57.007 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -536.623431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.623431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623431 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.446 local terms energy: -165.871000 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -54.819 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -505.903324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.903324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903324 (E_RNA) where: Base-Base interactions energy: -341.784 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.481 local terms energy: -163.638433 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -34.940 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -510.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.530172 (E_RNA) where: Base-Base interactions energy: -342.738 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.137 local terms energy: -167.655456 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.634 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -446.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.004406 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -134.115 Base-Backbone interact. energy: 0.278 local terms energy: -141.212892 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -410.709424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.709424 (E_RNA) where: Base-Base interactions energy: -280.833 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.385 local terms energy: -129.490874 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -273.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.013263 (E_RNA) where: Base-Base interactions energy: -166.888 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.798 local terms energy: -105.327307 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -267.450716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450716 (E_RNA) where: Base-Base interactions energy: -153.535 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.477 local terms energy: -113.438560 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -11.653 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -274.783248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783248 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.934 local terms energy: -126.061588 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -139.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247476 (E_RNA) where: Base-Base interactions energy: -44.703 where: short stacking energy: -41.419 Base-Backbone interact. energy: 0.534 local terms energy: -95.078322 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -2.751 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -549.113290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.113290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.113290 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -174.944 Base-Backbone interact. energy: -0.963 local terms energy: -179.969598 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -544.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154651 (E_RNA) where: Base-Base interactions energy: -365.824 where: short stacking energy: -161.345 Base-Backbone interact. energy: -1.645 local terms energy: -176.685282 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -525.125810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.125810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.125810 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.183 local terms energy: -165.442238 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -45.070 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -495.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.960793 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.758 local terms energy: -154.035155 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -434.545745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.545745 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -126.969 Base-Backbone interact. energy: -1.788 local terms energy: -153.296007 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -35.222 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -441.782915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.782915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.782915 (E_RNA) where: Base-Base interactions energy: -286.805 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.199 local terms energy: -154.778398 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -35.518 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -274.067677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.067677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.067677 (E_RNA) where: Base-Base interactions energy: -154.091 where: short stacking energy: -70.345 Base-Backbone interact. energy: -1.995 local terms energy: -117.981135 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -269.142895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.142895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.142895 (E_RNA) where: Base-Base interactions energy: -146.413 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.556 local terms energy: -122.173904 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -5.262 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -235.244528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.244528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.244528 (E_RNA) where: Base-Base interactions energy: -139.185 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.583 local terms energy: -95.476687 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -5.287 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -173.932629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.932629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.932629 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -46.089 Base-Backbone interact. energy: 6.187 local terms energy: -89.090768 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: 7.818 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -561.319062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.319062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319062 (E_RNA) where: Base-Base interactions energy: -376.870 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.394 local terms energy: -184.055071 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -534.973454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.973454 (E_RNA) where: Base-Base interactions energy: -355.424 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.107 local terms energy: -179.443264 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -544.361258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361258 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -166.486 Base-Backbone interact. energy: 1.735 local terms energy: -172.754807 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -498.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185331 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -144.499 Base-Backbone interact. energy: -1.091 local terms energy: -162.417557 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.369 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -437.443785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443785 (E_RNA) where: Base-Base interactions energy: -283.250 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.020 local terms energy: -154.173731 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -477.397035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.397035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.397035 (E_RNA) where: Base-Base interactions energy: -310.079 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.434 local terms energy: -166.884271 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -283.932890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.932890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.932890 (E_RNA) where: Base-Base interactions energy: -147.223 where: short stacking energy: -84.437 Base-Backbone interact. energy: -0.597 local terms energy: -136.113459 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -271.033818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.033818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.033818 (E_RNA) where: Base-Base interactions energy: -134.977 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.850 local terms energy: -135.207037 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -28.180 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -256.869797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.869797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.869797 (E_RNA) where: Base-Base interactions energy: -149.724 where: short stacking energy: -68.880 Base-Backbone interact. energy: 0.307 local terms energy: -107.452811 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -15.658 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -232.914061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.914061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.914061 (E_RNA) where: Base-Base interactions energy: -131.120 where: short stacking energy: -63.279 Base-Backbone interact. energy: -0.635 local terms energy: -101.159598 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -540.528994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.528994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528994 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.345 local terms energy: -189.695695 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.166 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -552.652318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.652318 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.749 local terms energy: -182.054071 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.327 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -524.827805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.827805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827805 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -145.720 Base-Backbone interact. energy: 0.132 local terms energy: -165.469775 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -46.623 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: 150 Temperature: 1.050000 Total energy: -484.749035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.749035 (E_RNA) where: Base-Base interactions energy: -332.322 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.963 local terms energy: -151.464433 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -506.880831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.880831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880831 (E_RNA) where: Base-Base interactions energy: -334.968 where: short stacking energy: -145.256 Base-Backbone interact. energy: 0.164 local terms energy: -172.076426 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -376.445846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.445846 (E_RNA) where: Base-Base interactions energy: -231.749 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.302 local terms energy: -144.394061 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -295.596881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.596881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.596881 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -91.969 Base-Backbone interact. energy: 0.600 local terms energy: -127.102098 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -266.488223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.488223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.488223 (E_RNA) where: Base-Base interactions energy: -152.645 where: short stacking energy: -83.164 Base-Backbone interact. energy: 1.912 local terms energy: -115.755022 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -267.690672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.690672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.690672 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.520 local terms energy: -122.732091 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.186 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -261.808628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.808628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.808628 (E_RNA) where: Base-Base interactions energy: -140.102 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.455 local terms energy: -121.251288 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -551.266564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266564 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.196 local terms energy: -171.840159 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -52.015 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -547.292231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292231 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -158.044 Base-Backbone interact. energy: -1.035 local terms energy: -172.523525 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.013 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -526.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175732 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.488 local terms energy: -164.348334 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -45.050 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -522.086871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.086871 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -155.128 Base-Backbone interact. energy: 0.335 local terms energy: -179.386839 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -487.313615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313615 (E_RNA) where: Base-Base interactions energy: -320.368 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.349 local terms energy: -166.596787 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -383.052884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.052884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052884 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -101.615 Base-Backbone interact. energy: 1.372 local terms energy: -148.256136 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -288.364043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.364043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.364043 (E_RNA) where: Base-Base interactions energy: -164.569 where: short stacking energy: -89.292 Base-Backbone interact. energy: -1.534 local terms energy: -122.261294 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -275.542627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542627 (E_RNA) where: Base-Base interactions energy: -156.515 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.335 local terms energy: -118.692728 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -12.107 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: 151 Temperature: 1.300000 Total energy: -266.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.033981 (E_RNA) where: Base-Base interactions energy: -158.727 where: short stacking energy: -94.246 Base-Backbone interact. energy: -0.153 local terms energy: -107.154432 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -258.576163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.576163 (E_RNA) where: Base-Base interactions energy: -145.350 where: short stacking energy: -67.087 Base-Backbone interact. energy: -1.398 local terms energy: -111.827618 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -10.164 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -557.734631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734631 (E_RNA) where: Base-Base interactions energy: -380.932 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.410 local terms energy: -176.391950 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -552.336673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336673 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -164.722 Base-Backbone interact. energy: 0.208 local terms energy: -181.774791 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -56.801 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -522.448427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.448427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.448427 (E_RNA) where: Base-Base interactions energy: -363.958 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.370 local terms energy: -158.119830 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -512.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.897454 (E_RNA) where: Base-Base interactions energy: -346.696 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.424 local terms energy: -165.777660 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -479.162499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.162499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.162499 (E_RNA) where: Base-Base interactions energy: -333.628 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.379 local terms energy: -145.155937 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -380.952322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.952322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952322 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.587 local terms energy: -139.464474 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -313.131466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.131466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.131466 (E_RNA) where: Base-Base interactions energy: -182.377 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.317 local terms energy: -130.437457 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -280.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.680756 (E_RNA) where: Base-Base interactions energy: -151.112 where: short stacking energy: -87.195 Base-Backbone interact. energy: -1.088 local terms energy: -128.480688 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -258.560798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.560798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.560798 (E_RNA) where: Base-Base interactions energy: -131.642 where: short stacking energy: -69.214 Base-Backbone interact. energy: 2.340 local terms energy: -129.258955 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -213.911366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911366 (E_RNA) where: Base-Base interactions energy: -117.421 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.454 local terms energy: -96.036356 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -553.378040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378040 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.071 local terms energy: -185.455923 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -535.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.583742 (E_RNA) where: Base-Base interactions energy: -351.654 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.475 local terms energy: -183.454465 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -53.493 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -505.749390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749390 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.611 local terms energy: -168.564772 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -529.412571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.412571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412571 (E_RNA) where: Base-Base interactions energy: -350.018 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.022 local terms energy: -179.373119 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -47.904 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -461.572002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.572002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.572002 (E_RNA) where: Base-Base interactions energy: -306.061 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.210 local terms energy: -155.300707 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -383.594551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.594551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.594551 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.740 local terms energy: -148.099247 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -300.129701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.129701 (E_RNA) where: Base-Base interactions energy: -170.542 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.118 local terms energy: -129.469773 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -301.360625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.360625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.360625 (E_RNA) where: Base-Base interactions energy: -165.557 where: short stacking energy: -105.731 Base-Backbone interact. energy: -0.405 local terms energy: -135.397942 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -262.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.011943 (E_RNA) where: Base-Base interactions energy: -140.728 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.456 local terms energy: -120.827761 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -12.280 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -192.219485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.219485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.219485 (E_RNA) where: Base-Base interactions energy: -107.899 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.497 local terms energy: -83.824362 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.532 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -564.896784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896784 (E_RNA) where: Base-Base interactions energy: -384.669 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.363 local terms energy: -179.864580 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -52.271 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -524.817595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.817595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.817595 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.539 local terms energy: -159.484243 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -48.731 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -528.273174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273174 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.542 local terms energy: -168.764008 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.854 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -506.241547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241547 (E_RNA) where: Base-Base interactions energy: -354.049 where: short stacking energy: -143.433 Base-Backbone interact. energy: 1.304 local terms energy: -153.496067 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -481.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.712521 (E_RNA) where: Base-Base interactions energy: -327.638 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.647 local terms energy: -153.427245 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -354.639147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.639147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.639147 (E_RNA) where: Base-Base interactions energy: -218.979 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.089 local terms energy: -135.570766 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -27.591 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -282.087564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.087564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.087564 (E_RNA) where: Base-Base interactions energy: -154.061 where: short stacking energy: -81.394 Base-Backbone interact. energy: 0.361 local terms energy: -128.387664 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.135 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -286.929122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.929122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.929122 (E_RNA) where: Base-Base interactions energy: -155.374 where: short stacking energy: -84.266 Base-Backbone interact. energy: 1.381 local terms energy: -132.935533 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -243.475380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.475380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.475380 (E_RNA) where: Base-Base interactions energy: -144.262 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.739 local terms energy: -98.474660 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -223.492908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.492908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.492908 (E_RNA) where: Base-Base interactions energy: -124.864 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.744 local terms energy: -97.884391 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -560.228217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228217 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.025 local terms energy: -179.418633 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -534.382025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.382025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.382025 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.215 local terms energy: -176.900038 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -538.003386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.003386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.003386 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.230 local terms energy: -162.766227 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.804 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -532.738614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738614 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -157.281 Base-Backbone interact. energy: 0.861 local terms energy: -168.825291 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -44.337 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -488.917681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.917681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917681 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.238 local terms energy: -153.502741 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -38.318 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -387.978150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.978150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.978150 (E_RNA) where: Base-Base interactions energy: -243.700 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.567 local terms energy: -143.710502 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.478 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -286.744935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.744935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.744935 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -98.985 Base-Backbone interact. energy: 4.425 local terms energy: -130.345557 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -320.642999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.642999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.642999 (E_RNA) where: Base-Base interactions energy: -182.516 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.065 local terms energy: -138.062386 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -33.856 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -258.664989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.664989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.664989 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.553 local terms energy: -106.709010 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -10.766 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -242.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.738555 (E_RNA) where: Base-Base interactions energy: -140.308 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.325 local terms energy: -102.105141 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -540.478637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478637 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.301 local terms energy: -171.419209 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -526.338798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.338798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.338798 (E_RNA) where: Base-Base interactions energy: -349.745 where: short stacking energy: -157.876 Base-Backbone interact. energy: 0.275 local terms energy: -176.867924 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -50.151 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -536.698441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698441 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -163.983 Base-Backbone interact. energy: 0.373 local terms energy: -168.144049 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -508.504571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.504571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.504571 (E_RNA) where: Base-Base interactions energy: -346.800 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.631 local terms energy: -161.073670 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -472.041574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.041574 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -137.163 Base-Backbone interact. energy: 0.902 local terms energy: -145.778087 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.569 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -395.353554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.353554 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -123.030 Base-Backbone interact. energy: -1.573 local terms energy: -146.186206 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -308.105218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.105218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.105218 (E_RNA) where: Base-Base interactions energy: -174.602 where: short stacking energy: -105.546 Base-Backbone interact. energy: -0.287 local terms energy: -133.215614 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -27.320 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -273.491182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.491182 (E_RNA) where: Base-Base interactions energy: -158.468 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.572 local terms energy: -114.451427 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -248.239800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.239800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.239800 (E_RNA) where: Base-Base interactions energy: -138.422 where: short stacking energy: -67.241 Base-Backbone interact. energy: 0.252 local terms energy: -110.069451 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -291.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.594228 (E_RNA) where: Base-Base interactions energy: -178.486 where: short stacking energy: -77.479 Base-Backbone interact. energy: -0.790 local terms energy: -112.318205 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -550.385485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385485 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.677 local terms energy: -181.799474 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.169 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -542.046996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046996 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.040 local terms energy: -171.087676 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.159 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -518.687599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.687599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687599 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.328 local terms energy: -169.586770 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.853 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -537.685587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685587 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -162.076 Base-Backbone interact. energy: 0.134 local terms energy: -166.215963 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -487.688126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.688126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688126 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -140.493 Base-Backbone interact. energy: 3.761 local terms energy: -154.768481 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -372.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.200819 (E_RNA) where: Base-Base interactions energy: -227.758 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.794 local terms energy: -143.648353 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -20.960 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -300.903292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.903292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.903292 (E_RNA) where: Base-Base interactions energy: -171.872 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.923 local terms energy: -128.107791 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -279.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.654864 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.851 local terms energy: -121.031995 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -235.629828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.629828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.629828 (E_RNA) where: Base-Base interactions energy: -122.821 where: short stacking energy: -66.699 Base-Backbone interact. energy: -1.014 local terms energy: -111.795367 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -309.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.500589 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -96.565 Base-Backbone interact. energy: -0.299 local terms energy: -115.039175 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -560.125120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125120 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.607 local terms energy: -175.874804 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -542.806748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.806748 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.636 local terms energy: -178.185811 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -554.586282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586282 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.184 local terms energy: -174.831156 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.606 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -515.014957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014957 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.225 local terms energy: -172.637210 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -52.021 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: 158 Temperature: 1.100000 Total energy: -479.223127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.223127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.223127 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -143.358 Base-Backbone interact. energy: -1.530 local terms energy: -141.962051 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -36.494 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -375.635563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.635563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.635563 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.215 local terms energy: -131.063868 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -287.204499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.204499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.204499 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -95.731 Base-Backbone interact. energy: -1.183 local terms energy: -123.642970 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -275.041628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.041628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.041628 (E_RNA) where: Base-Base interactions energy: -161.270 where: short stacking energy: -86.034 Base-Backbone interact. energy: 0.886 local terms energy: -114.657228 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -13.143 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: 158 Temperature: 1.300000 Total energy: -295.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.275932 (E_RNA) where: Base-Base interactions energy: -191.731 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.440 local terms energy: -103.105193 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -17.759 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -205.981476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.981476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.981476 (E_RNA) where: Base-Base interactions energy: -115.634 where: short stacking energy: -66.041 Base-Backbone interact. energy: 1.845 local terms energy: -92.192586 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -568.367100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367100 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.926 local terms energy: -183.247825 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -52.087 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: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -559.345867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345867 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.105 local terms energy: -178.282633 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -57.978 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -525.545863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545863 (E_RNA) where: Base-Base interactions energy: -364.223 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.005 local terms energy: -161.318031 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -504.539203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539203 (E_RNA) where: Base-Base interactions energy: -335.382 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.771 local terms energy: -168.386743 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -485.790418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.790418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790418 (E_RNA) where: Base-Base interactions energy: -326.091 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.361 local terms energy: -159.337740 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -41.992 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -310.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.985968 (E_RNA) where: Base-Base interactions energy: -181.580 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.316 local terms energy: -129.090841 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -359.083236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.083236 (E_RNA) where: Base-Base interactions energy: -217.559 where: short stacking energy: -98.208 Base-Backbone interact. energy: 0.278 local terms energy: -141.803100 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -17.134 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -319.737845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.737845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.737845 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.178 local terms energy: -127.890581 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -270.433343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.433343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.433343 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.669 local terms energy: -121.774399 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -255.062310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.062310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.062310 (E_RNA) where: Base-Base interactions energy: -141.801 where: short stacking energy: -77.791 Base-Backbone interact. energy: -0.362 local terms energy: -112.899358 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -12.925 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -560.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931719 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.010 local terms energy: -175.046576 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -533.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.519445 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -156.499 Base-Backbone interact. energy: 2.110 local terms energy: -169.535106 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -41.273 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -513.100789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.100789 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.818 local terms energy: -178.884284 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -531.381736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.381736 (E_RNA) where: Base-Base interactions energy: -360.908 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.111 local terms energy: -170.363023 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.215 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -471.810402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.810402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.810402 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -132.546 Base-Backbone interact. energy: 1.181 local terms energy: -157.492944 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -32.417 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -305.266948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.266948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.266948 (E_RNA) where: Base-Base interactions energy: -162.665 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.128 local terms energy: -142.474776 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -354.284574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.284574 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.259 local terms energy: -140.616067 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -319.111341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.111341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.111341 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.344 local terms energy: -133.492749 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -18.089 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -270.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456695 (E_RNA) where: Base-Base interactions energy: -152.896 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.782 local terms energy: -116.778775 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -259.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.558554 (E_RNA) where: Base-Base interactions energy: -151.578 where: short stacking energy: -62.198 Base-Backbone interact. energy: -2.216 local terms energy: -105.764478 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -15.940 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -564.135502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135502 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -168.968 Base-Backbone interact. energy: 0.300 local terms energy: -186.777679 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -549.132514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132514 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.243 local terms energy: -172.254852 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.135 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -514.423470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.423470 (E_RNA) where: Base-Base interactions energy: -344.029 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.351 local terms energy: -170.042658 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -537.776557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776557 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -161.449 Base-Backbone interact. energy: 0.351 local terms energy: -160.930785 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -479.341508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.341508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.341508 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.337 local terms energy: -150.853319 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -31.980 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -380.059546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.059546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.059546 (E_RNA) where: Base-Base interactions energy: -247.984 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.349 local terms energy: -131.726354 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -295.548353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.548353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.548353 (E_RNA) where: Base-Base interactions energy: -163.421 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.295 local terms energy: -131.832424 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -337.463948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.463948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.463948 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.151 local terms energy: -121.848421 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -257.636688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.636688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.636688 (E_RNA) where: Base-Base interactions energy: -146.965 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.754 local terms energy: -109.917796 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -247.457729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.457729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.457729 (E_RNA) where: Base-Base interactions energy: -146.108 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.454 local terms energy: -100.895258 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -8.581 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -559.649345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649345 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.925 local terms energy: -182.960366 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -49.946 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: 162 Temperature: 0.950000 Total energy: -568.334973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334973 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.074 local terms energy: -179.389801 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.909 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: 162 Temperature: 1.000000 Total energy: -545.046135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046135 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.129 local terms energy: -177.392500 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -496.996773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.996773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996773 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.267 local terms energy: -170.185708 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -483.085830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.085830 (E_RNA) where: Base-Base interactions energy: -326.402 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.239 local terms energy: -156.444438 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -372.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.532071 (E_RNA) where: Base-Base interactions energy: -227.933 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.625 local terms energy: -143.974056 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -28.383 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -330.509676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.509676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.509676 (E_RNA) where: Base-Base interactions energy: -199.680 where: short stacking energy: -90.412 Base-Backbone interact. energy: 1.059 local terms energy: -131.888621 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -18.363 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: 162 Temperature: 1.250000 Total energy: -277.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.951409 (E_RNA) where: Base-Base interactions energy: -162.200 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.253 local terms energy: -115.498546 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.070 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -266.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.817181 (E_RNA) where: Base-Base interactions energy: -165.559 where: short stacking energy: -89.456 Base-Backbone interact. energy: 0.135 local terms energy: -101.393177 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -242.746593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.746593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.746593 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -70.530 Base-Backbone interact. energy: -0.162 local terms energy: -90.859942 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -552.015889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015889 (E_RNA) where: Base-Base interactions energy: -377.680 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.939 local terms energy: -173.397087 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -50.066 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -562.744808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.744808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744808 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.322 local terms energy: -176.012459 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -546.674794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674794 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.026 local terms energy: -176.872050 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -47.270 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -500.179823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179823 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.110 local terms energy: -172.446753 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -478.249275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.249275 (E_RNA) where: Base-Base interactions energy: -331.257 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.165 local terms energy: -146.827420 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -365.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.423093 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.820 local terms energy: -136.055399 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -25.928 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -367.050809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050809 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -105.780 Base-Backbone interact. energy: 0.295 local terms energy: -145.024562 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -24.900 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -286.803556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803556 (E_RNA) where: Base-Base interactions energy: -169.742 where: short stacking energy: -86.444 Base-Backbone interact. energy: -1.092 local terms energy: -115.969006 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -255.729287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.729287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.729287 (E_RNA) where: Base-Base interactions energy: -139.648 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.415 local terms energy: -115.666582 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -211.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.504462 (E_RNA) where: Base-Base interactions energy: -114.464 where: short stacking energy: -57.558 Base-Backbone interact. energy: 0.051 local terms energy: -97.091770 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -567.804149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804149 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -176.443 Base-Backbone interact. energy: -0.233 local terms energy: -173.075387 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -52.477 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -534.478583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478583 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.693 local terms energy: -166.802645 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -544.797927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.797927 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.516 local terms energy: -175.595596 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -50.122 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -499.941826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.941826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.941826 (E_RNA) where: Base-Base interactions energy: -341.175 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.145 local terms energy: -158.621661 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -472.147328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.147328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.147328 (E_RNA) where: Base-Base interactions energy: -327.086 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.628 local terms energy: -144.433627 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -393.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.090903 (E_RNA) where: Base-Base interactions energy: -246.172 where: short stacking energy: -122.914 Base-Backbone interact. energy: 0.600 local terms energy: -147.519686 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -34.441 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -394.464034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.464034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.464034 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.183 local terms energy: -136.077117 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -281.647832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.647832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.647832 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -93.807 Base-Backbone interact. energy: -0.337 local terms energy: -102.758330 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -19.919 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -267.283895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.283895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.283895 (E_RNA) where: Base-Base interactions energy: -138.891 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.079 local terms energy: -128.313947 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -251.645444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.645444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.645444 (E_RNA) where: Base-Base interactions energy: -143.738 where: short stacking energy: -74.198 Base-Backbone interact. energy: 0.118 local terms energy: -108.025019 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -11.455 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -555.317781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317781 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.429 local terms energy: -183.806597 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -521.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019048 (E_RNA) where: Base-Base interactions energy: -358.920 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.546 local terms energy: -161.553726 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -538.487925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487925 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.683 local terms energy: -162.090225 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -514.174440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.174440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174440 (E_RNA) where: Base-Base interactions energy: -341.942 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.057 local terms energy: -172.175202 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -470.822504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.822504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.822504 (E_RNA) where: Base-Base interactions energy: -323.656 where: short stacking energy: -125.436 Base-Backbone interact. energy: 0.446 local terms energy: -147.612876 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -381.406326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.406326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.406326 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.546 local terms energy: -131.571298 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.692 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -341.204072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.204072 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -105.115 Base-Backbone interact. energy: 0.003 local terms energy: -127.433745 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -16.995 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -275.509296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.509296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.509296 (E_RNA) where: Base-Base interactions energy: -154.254 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.795 local terms energy: -120.460209 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -193.574990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.574990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.574990 (E_RNA) where: Base-Base interactions energy: -97.770 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.958 local terms energy: -94.846939 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: 6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -254.195024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.195024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.195024 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -83.583 Base-Backbone interact. energy: 0.089 local terms energy: -102.816466 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -563.968638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.968638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.968638 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.090 local terms energy: -186.194077 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -531.604766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.604766 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.074 local terms energy: -161.179829 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -44.532 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -527.762845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762845 (E_RNA) where: Base-Base interactions energy: -341.220 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.109 local terms energy: -186.433749 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -53.450 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -520.926608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.926608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.926608 (E_RNA) where: Base-Base interactions energy: -355.965 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.439 local terms energy: -164.522810 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.370 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -478.436334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.436334 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.318 local terms energy: -141.802641 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -368.470166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.470166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.470166 (E_RNA) where: Base-Base interactions energy: -237.867 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.127 local terms energy: -130.475408 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -349.996090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.996090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.996090 (E_RNA) where: Base-Base interactions energy: -218.160 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.183 local terms energy: -131.653286 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -262.854406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.854406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.854406 (E_RNA) where: Base-Base interactions energy: -139.898 where: short stacking energy: -75.136 Base-Backbone interact. energy: -1.235 local terms energy: -121.720960 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -255.213530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.213530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.213530 (E_RNA) where: Base-Base interactions energy: -146.886 where: short stacking energy: -72.604 Base-Backbone interact. energy: 2.447 local terms energy: -110.774745 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -162.854153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.854153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.854153 (E_RNA) where: Base-Base interactions energy: -71.752 where: short stacking energy: -50.537 Base-Backbone interact. energy: -1.260 local terms energy: -89.842643 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: 0.058 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -562.223121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223121 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.102 local terms energy: -175.142080 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -538.681868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.681868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681868 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.690 local terms energy: -187.503372 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -540.369949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.369949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369949 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -159.354 Base-Backbone interact. energy: -1.131 local terms energy: -178.265147 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -512.095901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095901 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.121 local terms energy: -164.645862 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -481.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594431 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -117.815 Base-Backbone interact. energy: 0.324 local terms energy: -165.692700 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -31.459 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -390.543550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.543550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.543550 (E_RNA) where: Base-Base interactions energy: -240.632 where: short stacking energy: -124.519 Base-Backbone interact. energy: -0.529 local terms energy: -149.382261 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -33.816 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -380.383673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383673 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -120.901 Base-Backbone interact. energy: 0.718 local terms energy: -156.275216 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.810 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -268.384532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.384532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384532 (E_RNA) where: Base-Base interactions energy: -158.967 where: short stacking energy: -86.787 Base-Backbone interact. energy: 0.397 local terms energy: -109.814931 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -285.148679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.148679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.148679 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -87.844 Base-Backbone interact. energy: 0.673 local terms energy: -131.114503 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -17.769 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -142.522247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.522247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.522247 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -33.360 Base-Backbone interact. energy: 2.679 local terms energy: -103.380593 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: 0.203 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -559.638250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638250 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.200 local terms energy: -172.867114 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -540.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846792 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.631 local terms energy: -186.252332 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -56.346 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -532.493545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.493545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.493545 (E_RNA) where: Base-Base interactions energy: -355.637 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.115 local terms energy: -176.742138 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -56.146 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -490.886627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.886627 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.584 local terms energy: -161.274645 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.519 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -480.192524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.192524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.192524 (E_RNA) where: Base-Base interactions energy: -313.932 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.515 local terms energy: -165.745472 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -388.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.605704 (E_RNA) where: Base-Base interactions energy: -230.230 where: short stacking energy: -111.663 Base-Backbone interact. energy: -1.360 local terms energy: -157.015758 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -32.672 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: 168 Temperature: 1.200000 Total energy: -353.698105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.698105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.698105 (E_RNA) where: Base-Base interactions energy: -226.605 where: short stacking energy: -104.877 Base-Backbone interact. energy: 0.040 local terms energy: -127.133206 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -23.479 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: 168 Temperature: 1.250000 Total energy: -286.315572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.315572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.315572 (E_RNA) where: Base-Base interactions energy: -160.823 where: short stacking energy: -91.366 Base-Backbone interact. energy: 1.062 local terms energy: -126.554180 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -157.794628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.794628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.794628 (E_RNA) where: Base-Base interactions energy: -65.523 where: short stacking energy: -53.285 Base-Backbone interact. energy: -1.244 local terms energy: -91.027465 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -247.231383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.231383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.231383 (E_RNA) where: Base-Base interactions energy: -134.276 where: short stacking energy: -76.399 Base-Backbone interact. energy: 3.885 local terms energy: -116.839953 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -565.439728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439728 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.025 local terms energy: -181.826602 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -543.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388254 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.107 local terms energy: -184.084069 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -528.851447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851447 (E_RNA) where: Base-Base interactions energy: -353.478 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.233 local terms energy: -175.140096 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.994 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -496.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367658 (E_RNA) where: Base-Base interactions energy: -336.804 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.465 local terms energy: -159.098559 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -42.450 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -395.239802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.239802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239802 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.055 local terms energy: -162.578933 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -374.317182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.317182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.317182 (E_RNA) where: Base-Base interactions energy: -236.551 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.169 local terms energy: -137.597418 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -360.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.577797 (E_RNA) where: Base-Base interactions energy: -239.014 where: short stacking energy: -106.492 Base-Backbone interact. energy: 0.883 local terms energy: -122.447369 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -18.761 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -273.204544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.204544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.204544 (E_RNA) where: Base-Base interactions energy: -153.206 where: short stacking energy: -76.760 Base-Backbone interact. energy: 2.852 local terms energy: -122.850277 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -12.931 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -169.942596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.942596 (E_RNA) where: Base-Base interactions energy: -63.676 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.396 local terms energy: -105.870399 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -254.919496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.919496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.919496 (E_RNA) where: Base-Base interactions energy: -148.955 where: short stacking energy: -86.168 Base-Backbone interact. energy: 0.693 local terms energy: -106.656877 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -575.574391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.574391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574391 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -181.760 Base-Backbone interact. energy: -0.006 local terms energy: -182.054994 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -539.434484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434484 (E_RNA) where: Base-Base interactions energy: -372.012 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.050 local terms energy: -167.372071 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -539.405383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.405383 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.781 local terms energy: -177.382457 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -520.494553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.494553 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.079 local terms energy: -173.095087 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -415.570934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.570934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.570934 (E_RNA) where: Base-Base interactions energy: -277.146 where: short stacking energy: -119.187 Base-Backbone interact. energy: 0.259 local terms energy: -138.684428 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -396.585302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.585302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.585302 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.369 local terms energy: -151.635068 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -32.110 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -354.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.106554 (E_RNA) where: Base-Base interactions energy: -216.691 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.528 local terms energy: -136.886948 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -274.572354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.572354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.572354 (E_RNA) where: Base-Base interactions energy: -157.923 where: short stacking energy: -79.524 Base-Backbone interact. energy: -0.412 local terms energy: -116.236895 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -248.092155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.092155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.092155 (E_RNA) where: Base-Base interactions energy: -152.615 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.084 local terms energy: -95.393636 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -12.702 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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -154.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.113095 (E_RNA) where: Base-Base interactions energy: -63.923 where: short stacking energy: -48.843 Base-Backbone interact. energy: 1.345 local terms energy: -91.535066 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: 1.822 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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -544.699449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699449 (E_RNA) where: Base-Base interactions energy: -366.637 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.190 local terms energy: -177.872569 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -542.383274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.383274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383274 (E_RNA) where: Base-Base interactions energy: -370.335 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.043 local terms energy: -172.005099 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -507.561784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561784 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.511 local terms energy: -168.811951 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -41.612 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -514.958818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.958818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.958818 (E_RNA) where: Base-Base interactions energy: -344.394 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.229 local terms energy: -170.335671 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -426.152730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.152730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.152730 (E_RNA) where: Base-Base interactions energy: -282.154 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.493 local terms energy: -143.504854 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -24.317 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -386.600444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600444 (E_RNA) where: Base-Base interactions energy: -245.406 where: short stacking energy: -124.892 Base-Backbone interact. energy: 0.256 local terms energy: -141.449660 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -33.224 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -354.670813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.670813 (E_RNA) where: Base-Base interactions energy: -220.106 where: short stacking energy: -97.430 Base-Backbone interact. energy: 2.729 local terms energy: -137.293943 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -264.986582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.986582 (E_RNA) where: Base-Base interactions energy: -155.594 where: short stacking energy: -75.955 Base-Backbone interact. energy: 5.494 local terms energy: -114.886487 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -12.650 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -280.638778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.638778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638778 (E_RNA) where: Base-Base interactions energy: -153.563 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.096 local terms energy: -126.979780 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -14.565 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -152.227126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.227126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.227126 (E_RNA) where: Base-Base interactions energy: -54.220 where: short stacking energy: -47.403 Base-Backbone interact. energy: 0.653 local terms energy: -98.660607 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -551.994079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994079 (E_RNA) where: Base-Base interactions energy: -378.812 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.059 local terms energy: -173.122722 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -51.118 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: 172 Temperature: 0.950000 Total energy: -548.473123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473123 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.748 local terms energy: -162.997065 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -531.788740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.788740 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.239 local terms energy: -168.776036 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -511.440007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.440007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440007 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.553 local terms energy: -179.515542 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -430.461939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.461939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.461939 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.520 local terms energy: -153.434308 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -382.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.665546 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.664 local terms energy: -141.547047 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -397.758611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.758611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.758611 (E_RNA) where: Base-Base interactions energy: -262.774 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.467 local terms energy: -134.517511 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -279.721451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.721451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.721451 (E_RNA) where: Base-Base interactions energy: -156.300 where: short stacking energy: -74.376 Base-Backbone interact. energy: 0.426 local terms energy: -123.847896 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -270.045238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.045238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.045238 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.388 local terms energy: -121.035532 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -161.594948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.594948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.594948 (E_RNA) where: Base-Base interactions energy: -45.230 where: short stacking energy: -40.356 Base-Backbone interact. energy: 4.678 local terms energy: -121.042640 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -18.892 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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -558.476195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476195 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.102 local terms energy: -168.140490 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -549.607464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607464 (E_RNA) where: Base-Base interactions energy: -378.061 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.119 local terms energy: -171.426753 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.244 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -519.796490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.796490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796490 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.883 local terms energy: -182.877415 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -503.953433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953433 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -158.950 Base-Backbone interact. energy: -1.463 local terms energy: -161.408590 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -428.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.390755 (E_RNA) where: Base-Base interactions energy: -287.061 where: short stacking energy: -134.942 Base-Backbone interact. energy: -0.308 local terms energy: -141.022073 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -414.344549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.344549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.344549 (E_RNA) where: Base-Base interactions energy: -267.301 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.419 local terms energy: -146.623844 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -379.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.637962 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.139 local terms energy: -135.907868 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -279.856311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.856311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.856311 (E_RNA) where: Base-Base interactions energy: -165.580 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.475 local terms energy: -113.800566 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -256.499194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.499194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.499194 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.537 local terms energy: -101.456848 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -156.691014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.691014 (E_RNA) where: Base-Base interactions energy: -54.650 where: short stacking energy: -43.758 Base-Backbone interact. energy: 0.962 local terms energy: -103.003013 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -8.046 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -559.541573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541573 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -170.931 Base-Backbone interact. energy: -1.412 local terms energy: -175.968742 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -552.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.309424 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -169.429 Base-Backbone interact. energy: 0.341 local terms energy: -180.438327 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -54.246 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -525.767758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.767758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767758 (E_RNA) where: Base-Base interactions energy: -346.524 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.094 local terms energy: -179.150172 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -492.271128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271128 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.350 local terms energy: -159.976439 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -42.556 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: 174 Temperature: 1.100000 Total energy: -426.520331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.520331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.520331 (E_RNA) where: Base-Base interactions energy: -265.136 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.417 local terms energy: -160.967120 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -24.360 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -383.809230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.809230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.809230 (E_RNA) where: Base-Base interactions energy: -254.100 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.261 local terms energy: -129.448455 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -347.117869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117869 (E_RNA) where: Base-Base interactions energy: -216.412 where: short stacking energy: -98.429 Base-Backbone interact. energy: -1.676 local terms energy: -129.029711 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -13.455 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -269.272231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.272231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.272231 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.391 local terms energy: -123.300726 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -11.520 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -296.390916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.390916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.390916 (E_RNA) where: Base-Base interactions energy: -162.300 where: short stacking energy: -101.070 Base-Backbone interact. energy: 0.702 local terms energy: -134.792963 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -150.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.169489 (E_RNA) where: Base-Base interactions energy: -51.520 where: short stacking energy: -49.952 Base-Backbone interact. energy: 0.571 local terms energy: -99.220057 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: 8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -559.075452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.075452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075452 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.845 local terms energy: -176.646628 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -544.708293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708293 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.351 local terms energy: -180.728573 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -543.345591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.345591 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.563 local terms energy: -162.655238 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -505.871835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.871835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871835 (E_RNA) where: Base-Base interactions energy: -332.713 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.382 local terms energy: -172.777352 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -43.992 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -425.450030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.450030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.450030 (E_RNA) where: Base-Base interactions energy: -287.948 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.288 local terms energy: -137.214534 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -351.450355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.450355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450355 (E_RNA) where: Base-Base interactions energy: -218.654 where: short stacking energy: -93.977 Base-Backbone interact. energy: -2.108 local terms energy: -130.688086 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -345.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.876606 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.398 local terms energy: -120.809785 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -17.998 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -262.167545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.167545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.167545 (E_RNA) where: Base-Base interactions energy: -148.919 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.317 local terms energy: -112.930621 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -271.227148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.227148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.227148 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -80.661 Base-Backbone interact. energy: 2.153 local terms energy: -119.088124 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -163.422770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.422770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.422770 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -48.597 Base-Backbone interact. energy: 0.474 local terms energy: -100.590549 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -3.143 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -553.322681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322681 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -177.076 Base-Backbone interact. energy: 0.105 local terms energy: -173.476625 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -556.856693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.856693 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.240 local terms energy: -176.456187 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.846 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -533.988949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988949 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.030 local terms energy: -179.204460 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -508.198855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.198855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.198855 (E_RNA) where: Base-Base interactions energy: -331.626 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.391 local terms energy: -176.181749 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -47.957 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -401.801647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.801647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.801647 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.310 local terms energy: -144.347802 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -25.132 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -410.051978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.051978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.051978 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.770 local terms energy: -153.556201 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -33.995 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -386.292730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.292730 (E_RNA) where: Base-Base interactions energy: -248.225 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.129 local terms energy: -137.938534 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -269.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.416577 (E_RNA) where: Base-Base interactions energy: -153.305 where: short stacking energy: -81.905 Base-Backbone interact. energy: 6.405 local terms energy: -122.516515 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.673 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -284.446869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.446869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.446869 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -92.213 Base-Backbone interact. energy: -0.417 local terms energy: -117.932539 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -21.878 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -154.119584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.119584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.119584 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.079 local terms energy: -108.425261 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -562.446568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446568 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -182.336 Base-Backbone interact. energy: -0.673 local terms energy: -190.937750 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -548.801737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801737 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.025 local terms energy: -172.499550 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -43.124 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -537.720034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.720034 (E_RNA) where: Base-Base interactions energy: -363.653 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.506 local terms energy: -173.560723 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -501.575627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575627 (E_RNA) where: Base-Base interactions energy: -349.836 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.021 local terms energy: -151.719076 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -424.816922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.816922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.816922 (E_RNA) where: Base-Base interactions energy: -280.758 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.244 local terms energy: -143.814983 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -16.628 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -390.530163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.530163 (E_RNA) where: Base-Base interactions energy: -244.137 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.593 local terms energy: -145.799874 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -359.614260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.614260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.614260 (E_RNA) where: Base-Base interactions energy: -218.426 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.109 local terms energy: -141.078948 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -278.661314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.661314 (E_RNA) where: Base-Base interactions energy: -173.070 where: short stacking energy: -88.043 Base-Backbone interact. energy: -0.575 local terms energy: -105.015900 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -285.455155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.455155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.455155 (E_RNA) where: Base-Base interactions energy: -163.137 where: short stacking energy: -91.045 Base-Backbone interact. energy: 0.285 local terms energy: -122.603818 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -14.404 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -185.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.492131 (E_RNA) where: Base-Base interactions energy: -85.885 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.135 local terms energy: -99.471418 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -543.737464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737464 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.024 local terms energy: -191.436166 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -559.845322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845322 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.187 local terms energy: -176.844544 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.882 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -543.471889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.471889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.471889 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.803 local terms energy: -164.576710 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -492.479004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479004 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -156.020 Base-Backbone interact. energy: -1.106 local terms energy: -161.426670 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -399.809623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.809623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.809623 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.507 local terms energy: -150.979407 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -386.476496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476496 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.000 local terms energy: -131.558861 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -358.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.522224 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.183 local terms energy: -126.680793 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -277.300750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.300750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.300750 (E_RNA) where: Base-Base interactions energy: -150.754 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.599 local terms energy: -125.947837 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -273.919126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.919126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.919126 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -89.072 Base-Backbone interact. energy: 0.582 local terms energy: -116.844331 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -18.165 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -142.378134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.378134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.378134 (E_RNA) where: Base-Base interactions energy: -44.840 where: short stacking energy: -44.840 Base-Backbone interact. energy: 0.269 local terms energy: -97.807402 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -1.162 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -552.955112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955112 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.344 local terms energy: -185.190379 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -54.685 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: 179 Temperature: 0.950000 Total energy: -543.685251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685251 (E_RNA) where: Base-Base interactions energy: -366.308 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.983 local terms energy: -176.394819 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -556.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153772 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.441 local terms energy: -169.427872 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -504.983473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.983473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.983473 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -151.405 Base-Backbone interact. energy: -1.571 local terms energy: -156.413689 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -44.774 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: 179 Temperature: 1.100000 Total energy: -399.710324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.710324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.710324 (E_RNA) where: Base-Base interactions energy: -242.953 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.119 local terms energy: -156.638393 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.259 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -389.827368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827368 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -114.647 Base-Backbone interact. energy: 0.213 local terms energy: -146.041104 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -352.566508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566508 (E_RNA) where: Base-Base interactions energy: -216.209 where: short stacking energy: -115.115 Base-Backbone interact. energy: 0.470 local terms energy: -136.827437 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -270.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.669831 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -81.847 Base-Backbone interact. energy: -0.594 local terms energy: -119.509944 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -254.073612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.073612 (E_RNA) where: Base-Base interactions energy: -147.918 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.089 local terms energy: -106.066208 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -156.738753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.738753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.738753 (E_RNA) where: Base-Base interactions energy: -54.479 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.187 local terms energy: -102.072991 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -14.453 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -550.749609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.749609 (E_RNA) where: Base-Base interactions energy: -375.025 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.166 local terms energy: -175.558626 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -541.401753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.401753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.401753 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.117 local terms energy: -175.437747 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -539.659071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659071 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.623 local terms energy: -180.504123 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -515.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.842530 (E_RNA) where: Base-Base interactions energy: -342.892 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.640 local terms energy: -172.311185 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -48.659 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -410.804733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.804733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.804733 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.192 local terms energy: -153.878323 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -32.228 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -364.231518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.231518 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -109.372 Base-Backbone interact. energy: 0.266 local terms energy: -127.738017 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -20.847 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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -360.752592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.752592 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -111.170 Base-Backbone interact. energy: 2.148 local terms energy: -128.513007 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -278.011684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011684 (E_RNA) where: Base-Base interactions energy: -165.864 where: short stacking energy: -77.921 Base-Backbone interact. energy: -1.082 local terms energy: -111.065936 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -259.108343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.108343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.108343 (E_RNA) where: Base-Base interactions energy: -139.818 where: short stacking energy: -66.873 Base-Backbone interact. energy: -0.053 local terms energy: -119.236590 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -10.010 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -162.413611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.413611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.413611 (E_RNA) where: Base-Base interactions energy: -62.952 where: short stacking energy: -44.030 Base-Backbone interact. energy: 1.282 local terms energy: -100.743436 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -557.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306701 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -166.265 Base-Backbone interact. energy: -1.094 local terms energy: -185.139608 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -544.367793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367793 (E_RNA) where: Base-Base interactions energy: -373.518 where: short stacking energy: -156.308 Base-Backbone interact. energy: -1.196 local terms energy: -169.653519 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.449 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -534.149297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149297 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.262 local terms energy: -163.858161 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -44.993 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -502.780458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.780458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.780458 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.219 local terms energy: -162.561201 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.909 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -380.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613213 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -111.849 Base-Backbone interact. energy: 0.287 local terms energy: -146.013822 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -391.704634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.704634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.704634 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -112.361 Base-Backbone interact. energy: 2.016 local terms energy: -153.943548 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -358.648614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648614 (E_RNA) where: Base-Base interactions energy: -219.582 where: short stacking energy: -90.874 Base-Backbone interact. energy: -1.426 local terms energy: -137.640403 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -282.446874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.446874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.446874 (E_RNA) where: Base-Base interactions energy: -161.858 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.298 local terms energy: -120.291070 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -15.926 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -197.457353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.457353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.457353 (E_RNA) where: Base-Base interactions energy: -96.797 where: short stacking energy: -56.563 Base-Backbone interact. energy: 1.049 local terms energy: -101.709294 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -168.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.661049 (E_RNA) where: Base-Base interactions energy: -60.889 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.545 local terms energy: -107.227058 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -559.040965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040965 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.112 local terms energy: -177.831580 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -42.575 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -561.042393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.042393 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.601 local terms energy: -184.907021 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -530.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355176 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -152.412 Base-Backbone interact. energy: -1.152 local terms energy: -173.291564 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -47.680 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -504.767442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.767442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.767442 (E_RNA) where: Base-Base interactions energy: -337.472 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.470 local terms energy: -166.825160 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.202 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -388.442679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.442679 (E_RNA) where: Base-Base interactions energy: -238.053 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.476 local terms energy: -149.914341 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -24.946 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -374.768077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.768077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.768077 (E_RNA) where: Base-Base interactions energy: -228.539 where: short stacking energy: -104.721 Base-Backbone interact. energy: -1.221 local terms energy: -145.007560 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -362.484598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.484598 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.229 local terms energy: -145.133918 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -284.680012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680012 (E_RNA) where: Base-Base interactions energy: -167.170 where: short stacking energy: -89.261 Base-Backbone interact. energy: -0.909 local terms energy: -116.600766 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -9.638 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -163.173426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.173426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.173426 (E_RNA) where: Base-Base interactions energy: -68.378 where: short stacking energy: -60.171 Base-Backbone interact. energy: -0.747 local terms energy: -94.047511 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -150.551893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.551893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.551893 (E_RNA) where: Base-Base interactions energy: -60.158 where: short stacking energy: -49.924 Base-Backbone interact. energy: -0.370 local terms energy: -90.023949 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -558.671801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671801 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.240 local terms energy: -186.256499 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -527.885572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.885572 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.339 local terms energy: -173.819702 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.384 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -542.949980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949980 (E_RNA) where: Base-Base interactions energy: -358.561 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.258 local terms energy: -184.131011 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.665 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: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -487.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.439298 (E_RNA) where: Base-Base interactions energy: -322.988 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.780 local terms energy: -163.671908 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -386.605717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.605717 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.270 local terms energy: -148.253135 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -375.771987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771987 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.495 local terms energy: -125.422494 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -357.703509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703509 (E_RNA) where: Base-Base interactions energy: -233.494 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.159 local terms energy: -124.050865 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -278.803641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.803641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.803641 (E_RNA) where: Base-Base interactions energy: -172.047 where: short stacking energy: -84.444 Base-Backbone interact. energy: -0.131 local terms energy: -106.625845 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -160.920759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.920759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.920759 (E_RNA) where: Base-Base interactions energy: -59.830 where: short stacking energy: -43.782 Base-Backbone interact. energy: -1.350 local terms energy: -99.740524 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.785 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -148.313809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.313809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.313809 (E_RNA) where: Base-Base interactions energy: -62.077 where: short stacking energy: -55.607 Base-Backbone interact. energy: 2.023 local terms energy: -88.259678 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -555.018622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018622 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.277 local terms energy: -175.181371 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.476 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -533.964404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.964404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964404 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -154.625 Base-Backbone interact. energy: -1.056 local terms energy: -179.176647 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -54.980 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -516.961358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.961358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961358 (E_RNA) where: Base-Base interactions energy: -347.106 where: short stacking energy: -152.836 Base-Backbone interact. energy: -1.372 local terms energy: -168.483110 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.100 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -533.507288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.507288 (E_RNA) where: Base-Base interactions energy: -373.489 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.126 local terms energy: -159.891985 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -394.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.324506 (E_RNA) where: Base-Base interactions energy: -240.941 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.304 local terms energy: -153.079222 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -30.116 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -379.639677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639677 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -119.045 Base-Backbone interact. energy: 1.201 local terms energy: -144.081052 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -21.211 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -279.671744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.671744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.671744 (E_RNA) where: Base-Base interactions energy: -153.897 where: short stacking energy: -83.336 Base-Backbone interact. energy: 0.538 local terms energy: -126.312958 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -339.526081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526081 (E_RNA) where: Base-Base interactions energy: -217.816 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.401 local terms energy: -121.309683 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -159.615940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.615940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.615940 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -40.839 Base-Backbone interact. energy: -1.462 local terms energy: -85.808391 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -177.200556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200556 (E_RNA) where: Base-Base interactions energy: -73.041 where: short stacking energy: -59.392 Base-Backbone interact. energy: 1.562 local terms energy: -105.720686 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -15.442 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -556.092739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.092739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092739 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -163.514 Base-Backbone interact. energy: -1.060 local terms energy: -172.695697 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.361 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -549.591996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591996 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.063 local terms energy: -175.769229 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -503.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968026 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.891 local terms energy: -166.793510 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -523.694090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694090 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.117 local terms energy: -164.888960 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.409 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: 185 Temperature: 1.100000 Total energy: -405.989613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.989613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989613 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -134.907 Base-Backbone interact. energy: 0.149 local terms energy: -141.915771 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -30.905 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -392.429954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.429954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.429954 (E_RNA) where: Base-Base interactions energy: -251.660 where: short stacking energy: -114.242 Base-Backbone interact. energy: 1.827 local terms energy: -142.597398 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -27.923 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -286.016253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.016253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.016253 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.267 local terms energy: -127.883332 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -354.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.222993 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.099 local terms energy: -132.810838 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -165.330649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.330649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.330649 (E_RNA) where: Base-Base interactions energy: -59.494 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.653 local terms energy: -105.183898 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -164.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.204587 (E_RNA) where: Base-Base interactions energy: -62.592 where: short stacking energy: -49.567 Base-Backbone interact. energy: -1.016 local terms energy: -100.596201 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -550.078363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.078363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078363 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -172.577 Base-Backbone interact. energy: 0.094 local terms energy: -182.928369 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -531.992563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992563 (E_RNA) where: Base-Base interactions energy: -353.641 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.851 local terms energy: -177.500801 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -522.008896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008896 (E_RNA) where: Base-Base interactions energy: -357.942 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.805 local terms energy: -163.261283 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -44.596 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -524.081483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081483 (E_RNA) where: Base-Base interactions energy: -357.313 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.038 local terms energy: -166.731318 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -410.660489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.660489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.660489 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.356 local terms energy: -142.721123 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -33.341 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -403.692674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.692674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.692674 (E_RNA) where: Base-Base interactions energy: -254.982 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.043 local terms energy: -148.667886 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -354.110156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110156 (E_RNA) where: Base-Base interactions energy: -222.120 where: short stacking energy: -105.429 Base-Backbone interact. energy: -0.370 local terms energy: -131.619734 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.584 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -276.680220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680220 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -83.877 Base-Backbone interact. energy: 0.296 local terms energy: -130.365134 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -11.798 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -165.397959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.397959 (E_RNA) where: Base-Base interactions energy: -66.439 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.567 local terms energy: -98.391520 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -146.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.230614 (E_RNA) where: Base-Base interactions energy: -47.213 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.690 local terms energy: -98.328425 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -21.356 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -551.420299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420299 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.372 local terms energy: -182.844258 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -549.485184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485184 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -168.088 Base-Backbone interact. energy: 0.255 local terms energy: -184.125293 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.527 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -518.597279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597279 (E_RNA) where: Base-Base interactions energy: -342.503 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.266 local terms energy: -175.828364 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -45.449 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -498.268408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.268408 (E_RNA) where: Base-Base interactions energy: -328.506 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.228 local terms energy: -169.534394 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -384.917014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917014 (E_RNA) where: Base-Base interactions energy: -236.561 where: short stacking energy: -108.049 Base-Backbone interact. energy: 0.499 local terms energy: -148.854377 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -31.768 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -386.909805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.909805 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -91.023 Base-Backbone interact. energy: -1.897 local terms energy: -120.860359 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -338.080880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.080880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.080880 (E_RNA) where: Base-Base interactions energy: -210.751 where: short stacking energy: -98.038 Base-Backbone interact. energy: 1.388 local terms energy: -128.717418 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -283.261645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.261645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.261645 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -74.591 Base-Backbone interact. energy: -0.172 local terms energy: -123.750747 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -172.597667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.597667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.597667 (E_RNA) where: Base-Base interactions energy: -66.267 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.507 local terms energy: -105.823987 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -144.502652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.502652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.502652 (E_RNA) where: Base-Base interactions energy: -50.612 where: short stacking energy: -50.011 Base-Backbone interact. energy: 1.033 local terms energy: -94.924109 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -560.301889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301889 (E_RNA) where: Base-Base interactions energy: -384.648 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.042 local terms energy: -175.611733 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -43.895 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -546.971149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.971149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971149 (E_RNA) where: Base-Base interactions energy: -368.745 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.560 local terms energy: -177.666414 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -532.127879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127879 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.506 local terms energy: -152.740263 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.128 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -504.156147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.156147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156147 (E_RNA) where: Base-Base interactions energy: -336.331 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.380 local terms energy: -167.445309 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -44.415 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -406.704727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.704727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.704727 (E_RNA) where: Base-Base interactions energy: -247.613 where: short stacking energy: -127.970 Base-Backbone interact. energy: -1.327 local terms energy: -157.765149 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -31.129 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -372.129781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129781 (E_RNA) where: Base-Base interactions energy: -231.651 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.462 local terms energy: -140.016416 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -362.257919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.257919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257919 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.235 local terms energy: -135.076657 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.584 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -284.986529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.986529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986529 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -99.235 Base-Backbone interact. energy: 1.599 local terms energy: -123.540785 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -150.539679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.539679 (E_RNA) where: Base-Base interactions energy: -45.779 where: short stacking energy: -44.361 Base-Backbone interact. energy: 1.298 local terms energy: -106.058343 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -152.229105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.229105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.229105 (E_RNA) where: Base-Base interactions energy: -56.652 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.255 local terms energy: -95.321740 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -562.477292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477292 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.291 local terms energy: -186.308891 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -538.396531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.396531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.396531 (E_RNA) where: Base-Base interactions energy: -359.315 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.122 local terms energy: -178.959700 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.197 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -523.493631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.493631 (E_RNA) where: Base-Base interactions energy: -355.114 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.423 local terms energy: -167.957044 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -516.686290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686290 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.301 local terms energy: -172.764388 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -396.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.584207 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.559 local terms energy: -146.951194 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.735 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -372.711617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.711617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.711617 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.263 local terms energy: -134.202363 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -356.956436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.956436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.956436 (E_RNA) where: Base-Base interactions energy: -216.048 where: short stacking energy: -97.549 Base-Backbone interact. energy: 1.034 local terms energy: -141.942573 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -25.135 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -276.072741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.072741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.072741 (E_RNA) where: Base-Base interactions energy: -143.629 where: short stacking energy: -87.754 Base-Backbone interact. energy: 0.271 local terms energy: -132.714225 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -21.978 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: 189 Temperature: 1.300000 Total energy: -159.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.863149 (E_RNA) where: Base-Base interactions energy: -62.366 where: short stacking energy: -45.445 Base-Backbone interact. energy: 0.006 local terms energy: -97.503495 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -149.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.605382 (E_RNA) where: Base-Base interactions energy: -43.959 where: short stacking energy: -42.427 Base-Backbone interact. energy: -0.561 local terms energy: -105.085738 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -15.574 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: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -565.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049309 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.084 local terms energy: -176.184370 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.564 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -528.873911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.873911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.873911 (E_RNA) where: Base-Base interactions energy: -356.246 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.431 local terms energy: -172.196978 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -517.516389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.516389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.516389 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -161.782 Base-Backbone interact. energy: -1.251 local terms energy: -171.895320 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -508.572011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572011 (E_RNA) where: Base-Base interactions energy: -347.146 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.889 local terms energy: -160.537555 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -41.074 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -380.512226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.512226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.512226 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -120.647 Base-Backbone interact. energy: 0.427 local terms energy: -145.748929 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -372.455122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.455122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.455122 (E_RNA) where: Base-Base interactions energy: -229.137 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.743 local terms energy: -142.574598 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -23.570 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -343.891923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.891923 (E_RNA) where: Base-Base interactions energy: -211.404 where: short stacking energy: -97.043 Base-Backbone interact. energy: 2.700 local terms energy: -135.187350 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -277.719498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.719498 (E_RNA) where: Base-Base interactions energy: -160.775 where: short stacking energy: -78.101 Base-Backbone interact. energy: 0.488 local terms energy: -117.432770 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -174.958891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.958891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.958891 (E_RNA) where: Base-Base interactions energy: -64.341 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.208 local terms energy: -110.409408 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -171.267381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.267381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.267381 (E_RNA) where: Base-Base interactions energy: -57.138 where: short stacking energy: -56.370 Base-Backbone interact. energy: 0.139 local terms energy: -114.268456 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -3.436 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -556.479165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479165 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.409 local terms energy: -182.638642 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -529.518368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518368 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -153.550 Base-Backbone interact. energy: 0.070 local terms energy: -173.076110 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.435 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -516.228321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.228321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.228321 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -168.320 Base-Backbone interact. energy: 0.706 local terms energy: -159.694723 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -505.197237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.197237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197237 (E_RNA) where: Base-Base interactions energy: -341.621 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.041 local terms energy: -163.535565 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -391.665448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.665448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.665448 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.097 local terms energy: -148.232001 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -383.740720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.740720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740720 (E_RNA) where: Base-Base interactions energy: -236.635 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.355 local terms energy: -146.750244 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -351.253154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.253154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.253154 (E_RNA) where: Base-Base interactions energy: -222.176 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.232 local terms energy: -128.844992 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -280.893572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.893572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.893572 (E_RNA) where: Base-Base interactions energy: -168.104 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.381 local terms energy: -112.408518 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -172.082866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.082866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.082866 (E_RNA) where: Base-Base interactions energy: -56.587 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.456 local terms energy: -115.039476 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -160.700455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.700455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.700455 (E_RNA) where: Base-Base interactions energy: -54.116 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.455 local terms energy: -106.130093 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -548.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591364 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.508 local terms energy: -178.006472 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -43.994 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -548.828426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.828426 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.146 local terms energy: -169.645741 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -521.950087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950087 (E_RNA) where: Base-Base interactions energy: -342.701 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.645 local terms energy: -178.603697 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -513.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.588237 (E_RNA) where: Base-Base interactions energy: -344.372 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.799 local terms energy: -168.417289 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -385.929121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.929121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.929121 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.293 local terms energy: -140.612585 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -372.510770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510770 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.024 local terms energy: -152.867948 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -399.840175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.840175 (E_RNA) where: Base-Base interactions energy: -260.172 where: short stacking energy: -124.433 Base-Backbone interact. energy: 1.259 local terms energy: -140.926726 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -31.764 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -277.575891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.575891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.575891 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.403 local terms energy: -136.316487 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -160.713145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.713145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713145 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.670 local terms energy: -112.406818 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -158.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.684109 (E_RNA) where: Base-Base interactions energy: -46.347 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.433 local terms energy: -111.903469 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -546.304895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304895 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.316 local terms energy: -170.013523 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -536.269172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269172 (E_RNA) where: Base-Base interactions energy: -355.783 where: short stacking energy: -156.945 Base-Backbone interact. energy: 0.433 local terms energy: -180.918337 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -533.624163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624163 (E_RNA) where: Base-Base interactions energy: -368.144 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.193 local terms energy: -165.286702 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -48.439 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -508.837318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837318 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.107 local terms energy: -165.582160 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.450 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -379.044327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.044327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.044327 (E_RNA) where: Base-Base interactions energy: -237.650 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.827 local terms energy: -140.567040 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -24.069 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -365.518530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.518530 (E_RNA) where: Base-Base interactions energy: -219.013 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.069 local terms energy: -146.436420 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -29.400 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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -340.907660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.907660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.907660 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.147 local terms energy: -122.037143 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -16.523 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -272.877769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.877769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.877769 (E_RNA) where: Base-Base interactions energy: -153.922 where: short stacking energy: -79.715 Base-Backbone interact. energy: 3.429 local terms energy: -122.384039 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -167.232326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.232326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.232326 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -53.951 Base-Backbone interact. energy: 1.764 local terms energy: -101.106324 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.561 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -152.852074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.852074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.852074 (E_RNA) where: Base-Base interactions energy: -55.644 where: short stacking energy: -51.642 Base-Backbone interact. energy: 0.926 local terms energy: -98.133787 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -545.283403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283403 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.923 local terms energy: -183.398969 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -47.619 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -541.398926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.398926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398926 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.526 local terms energy: -168.245922 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -51.258 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -542.089420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089420 (E_RNA) where: Base-Base interactions energy: -368.218 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.217 local terms energy: -173.653537 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -521.120193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120193 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.545 local terms energy: -172.279096 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.960 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -392.041142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.041142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.041142 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.856 local terms energy: -136.625108 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -369.009042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.009042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.009042 (E_RNA) where: Base-Base interactions energy: -229.417 where: short stacking energy: -113.222 Base-Backbone interact. energy: -0.175 local terms energy: -139.417729 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -344.979813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.979813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.979813 (E_RNA) where: Base-Base interactions energy: -218.121 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.462 local terms energy: -126.396522 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -266.692672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692672 (E_RNA) where: Base-Base interactions energy: -143.489 where: short stacking energy: -77.091 Base-Backbone interact. energy: -1.281 local terms energy: -121.922189 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -9.097 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -160.354618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.354618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.354618 (E_RNA) where: Base-Base interactions energy: -41.386 where: short stacking energy: -41.340 Base-Backbone interact. energy: 0.207 local terms energy: -119.175303 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -6.141 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: 194 Temperature: 1.350000 Total energy: -153.484687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.484687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.484687 (E_RNA) where: Base-Base interactions energy: -57.887 where: short stacking energy: -45.728 Base-Backbone interact. energy: 0.725 local terms energy: -96.323389 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: 3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -538.311737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311737 (E_RNA) where: Base-Base interactions energy: -352.439 where: short stacking energy: -163.975 Base-Backbone interact. energy: -1.317 local terms energy: -184.555164 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.859 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -550.298361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.298361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298361 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.095 local terms energy: -181.105896 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -46.651 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -520.254572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254572 (E_RNA) where: Base-Base interactions energy: -349.790 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.375 local terms energy: -170.090351 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -513.150922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.150922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150922 (E_RNA) where: Base-Base interactions energy: -345.772 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.501 local terms energy: -166.877623 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -49.574 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -386.314673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.314673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.314673 (E_RNA) where: Base-Base interactions energy: -249.394 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.281 local terms energy: -136.639948 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -30.456 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -366.164178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.164178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.164178 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.214 local terms energy: -144.983144 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -28.365 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -366.019154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019154 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.449 local terms energy: -138.379610 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -27.538 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -267.267437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.267437 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -86.780 Base-Backbone interact. energy: 1.261 local terms energy: -108.655262 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -19.824 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -186.815152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.815152 (E_RNA) where: Base-Base interactions energy: -77.496 where: short stacking energy: -75.091 Base-Backbone interact. energy: -0.508 local terms energy: -108.810903 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -155.216574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.216574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.216574 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -35.792 Base-Backbone interact. energy: 0.479 local terms energy: -100.770232 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -566.542160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542160 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -182.308 Base-Backbone interact. energy: -0.632 local terms energy: -174.108922 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -523.158007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.158007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.158007 (E_RNA) where: Base-Base interactions energy: -338.862 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.367 local terms energy: -183.928597 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -47.858 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -513.503659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.503659 (E_RNA) where: Base-Base interactions energy: -345.772 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.017 local terms energy: -167.714284 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -42.974 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -504.835425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835425 (E_RNA) where: Base-Base interactions energy: -334.606 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.037 local terms energy: -170.192060 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.055 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -385.880208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.880208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880208 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.518 local terms energy: -146.089976 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -386.980134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.980134 (E_RNA) where: Base-Base interactions energy: -250.743 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.100 local terms energy: -136.136698 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -360.710479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.710479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710479 (E_RNA) where: Base-Base interactions energy: -225.141 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.427 local terms energy: -135.142502 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -287.723384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.723384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.723384 (E_RNA) where: Base-Base interactions energy: -145.617 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.826 local terms energy: -141.280397 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -160.861885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.861885 (E_RNA) where: Base-Base interactions energy: -61.849 where: short stacking energy: -55.565 Base-Backbone interact. energy: 4.460 local terms energy: -103.473420 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -157.505263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.505263 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.036 local terms energy: -88.376366 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -7.408 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -565.683195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.683195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683195 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.901 local terms energy: -177.063507 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.642 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -537.910248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.910248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910248 (E_RNA) where: Base-Base interactions energy: -353.721 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.014 local terms energy: -184.175021 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -539.890205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890205 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.713 local terms energy: -177.312411 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -54.808 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -503.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174442 (E_RNA) where: Base-Base interactions energy: -333.350 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.129 local terms energy: -169.695214 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -386.908081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.908081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.908081 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.370 local terms energy: -139.794108 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -363.623313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.623313 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.811 local terms energy: -147.171943 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.816 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -375.741574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741574 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.439 local terms energy: -131.914455 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -312.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.773624 (E_RNA) where: Base-Base interactions energy: -181.877 where: short stacking energy: -92.847 Base-Backbone interact. energy: 0.881 local terms energy: -131.777566 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -13.734 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -148.199396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.199396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.199396 (E_RNA) where: Base-Base interactions energy: -60.788 where: short stacking energy: -42.646 Base-Backbone interact. energy: -0.662 local terms energy: -86.749391 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: 9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -165.002971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.002971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.002971 (E_RNA) where: Base-Base interactions energy: -72.735 where: short stacking energy: -39.623 Base-Backbone interact. energy: 0.253 local terms energy: -92.520924 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -564.767378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767378 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.035 local terms energy: -189.568341 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -547.508793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.508793 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -158.236 Base-Backbone interact. energy: 0.216 local terms energy: -186.332971 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -534.856408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856408 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.400 local terms energy: -166.561585 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -50.288 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -526.467693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.467693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467693 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.114 local terms energy: -170.063878 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -386.686052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.686052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.686052 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -121.314 Base-Backbone interact. energy: 0.351 local terms energy: -154.907656 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -372.886427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886427 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.343 local terms energy: -140.331525 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -364.641515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.641515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641515 (E_RNA) where: Base-Base interactions energy: -236.558 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.183 local terms energy: -127.900675 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -309.824055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.824055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.824055 (E_RNA) where: Base-Base interactions energy: -184.358 where: short stacking energy: -97.888 Base-Backbone interact. energy: 0.739 local terms energy: -126.204605 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -18.980 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -160.706690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.706690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.706690 (E_RNA) where: Base-Base interactions energy: -66.878 where: short stacking energy: -54.914 Base-Backbone interact. energy: 0.436 local terms energy: -94.264633 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: 3.428 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -150.999560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.999560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.999560 (E_RNA) where: Base-Base interactions energy: -59.562 where: short stacking energy: -44.178 Base-Backbone interact. energy: 0.686 local terms energy: -92.123253 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -563.760079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760079 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -172.559 Base-Backbone interact. energy: -0.699 local terms energy: -183.572020 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -542.703283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703283 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -168.401 Base-Backbone interact. energy: 0.909 local terms energy: -165.397756 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -49.898 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -533.716841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716841 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.101 local terms energy: -170.262069 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -507.141007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141007 (E_RNA) where: Base-Base interactions energy: -329.092 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.508 local terms energy: -178.557279 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -44.058 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -401.055778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.055778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055778 (E_RNA) where: Base-Base interactions energy: -254.461 where: short stacking energy: -119.586 Base-Backbone interact. energy: 2.344 local terms energy: -148.938494 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -359.734906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.734906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.734906 (E_RNA) where: Base-Base interactions energy: -232.172 where: short stacking energy: -113.926 Base-Backbone interact. energy: -0.418 local terms energy: -127.145755 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -362.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.322619 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.189 local terms energy: -132.119529 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -25.059 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -285.127365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.127365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.127365 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -57.497 Base-Backbone interact. energy: 0.686 local terms energy: -128.155984 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -174.075480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.075480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.075480 (E_RNA) where: Base-Base interactions energy: -72.543 where: short stacking energy: -42.805 Base-Backbone interact. energy: -1.634 local terms energy: -99.897964 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: 0.128 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -162.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.163939 (E_RNA) where: Base-Base interactions energy: -65.804 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.656 local terms energy: -95.703721 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.405 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: 200 Temperature: 0.900000 Total energy: -565.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431760 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -179.687 Base-Backbone interact. energy: -0.494 local terms energy: -177.512961 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -550.259279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259279 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -164.282 Base-Backbone interact. energy: 0.482 local terms energy: -174.726873 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.383 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -514.462351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.462351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.462351 (E_RNA) where: Base-Base interactions energy: -348.011 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.152 local terms energy: -166.299612 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -513.223758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.223758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223758 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.247 local terms energy: -155.490332 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -383.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.730337 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -114.410 Base-Backbone interact. energy: 0.459 local terms energy: -154.449681 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -359.801920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.801920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801920 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.134 local terms energy: -130.710980 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -12.975 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -369.263399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.263399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.263399 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.783 local terms energy: -138.291573 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -274.359493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.359493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.359493 (E_RNA) where: Base-Base interactions energy: -156.349 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.288 local terms energy: -117.721911 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -171.919759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.919759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.919759 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.821 local terms energy: -101.566654 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: 9.285 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -152.832567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.832567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.832567 (E_RNA) where: Base-Base interactions energy: -56.340 where: short stacking energy: -53.493 Base-Backbone interact. energy: 0.271 local terms energy: -96.763050 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: 2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -568.445490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445490 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.085 local terms energy: -175.023255 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -531.849607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.849607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.849607 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.228 local terms energy: -170.030078 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -552.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438490 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.112 local terms energy: -185.831865 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -519.761338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.761338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.761338 (E_RNA) where: Base-Base interactions energy: -345.737 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.074 local terms energy: -173.950911 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -399.121575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.121575 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -129.667 Base-Backbone interact. energy: 0.386 local terms energy: -152.345073 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -28.015 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -358.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.985405 (E_RNA) where: Base-Base interactions energy: -233.105 where: short stacking energy: -95.204 Base-Backbone interact. energy: 0.891 local terms energy: -126.772308 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -17.928 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -357.043663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.043663 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -111.262 Base-Backbone interact. energy: 0.251 local terms energy: -130.861771 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -287.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.781064 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -90.382 Base-Backbone interact. energy: 0.648 local terms energy: -117.034473 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -4.411 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -164.989304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.989304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.989304 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.702 local terms energy: -87.354464 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -16.913 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -148.465083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.465083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.465083 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -30.981 Base-Backbone interact. energy: -1.412 local terms energy: -93.548925 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: 6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -534.129550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.129550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.129550 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.405 local terms energy: -170.150947 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.502 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -546.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862193 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.618 local terms energy: -169.686747 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.082 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -537.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.291854 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.644 local terms energy: -162.176526 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -515.677343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.677343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677343 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -145.823 Base-Backbone interact. energy: 0.125 local terms energy: -173.264289 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.617 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: 202 Temperature: 1.100000 Total energy: -405.831531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.831531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.831531 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.059 local terms energy: -148.675643 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -380.092650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.092650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092650 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.179 local terms energy: -147.767273 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -24.371 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: 202 Temperature: 1.200000 Total energy: -353.007088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.007088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.007088 (E_RNA) where: Base-Base interactions energy: -215.242 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.329 local terms energy: -137.436168 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -18.878 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -285.136031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.136031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.136031 (E_RNA) where: Base-Base interactions energy: -168.886 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.377 local terms energy: -115.872675 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -14.074 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -166.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.601611 (E_RNA) where: Base-Base interactions energy: -61.527 where: short stacking energy: -41.728 Base-Backbone interact. energy: -1.883 local terms energy: -103.191012 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.994 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -171.414631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.414631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.414631 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.805 local terms energy: -102.559716 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -537.856832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.856832 (E_RNA) where: Base-Base interactions energy: -356.284 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.628 local terms energy: -180.944286 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -52.359 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -553.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231961 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.562 local terms energy: -175.518454 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -47.486 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -533.144362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144362 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.033 local terms energy: -171.440712 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -45.801 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -510.057204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057204 (E_RNA) where: Base-Base interactions energy: -339.076 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.343 local terms energy: -170.637491 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.954 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: 203 Temperature: 1.100000 Total energy: -384.026758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.026758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026758 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.830 local terms energy: -135.350440 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -22.716 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -391.020855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020855 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -116.984 Base-Backbone interact. energy: -1.177 local terms energy: -138.302061 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -359.308456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.308456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.308456 (E_RNA) where: Base-Base interactions energy: -234.067 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.469 local terms energy: -124.772807 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -19.410 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -283.515319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515319 (E_RNA) where: Base-Base interactions energy: -164.177 where: short stacking energy: -100.723 Base-Backbone interact. energy: 0.124 local terms energy: -119.461917 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -25.959 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: 203 Temperature: 1.300000 Total energy: -164.794087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.794087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.794087 (E_RNA) where: Base-Base interactions energy: -69.277 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.468 local terms energy: -95.048676 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -177.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.010101 (E_RNA) where: Base-Base interactions energy: -75.386 where: short stacking energy: -57.318 Base-Backbone interact. energy: -1.042 local terms energy: -100.582340 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -563.245908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245908 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -164.694 Base-Backbone interact. energy: 0.036 local terms energy: -183.443900 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -537.128191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.128191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.128191 (E_RNA) where: Base-Base interactions energy: -350.276 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.735 local terms energy: -186.117517 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -531.813871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.813871 (E_RNA) where: Base-Base interactions energy: -357.857 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.575 local terms energy: -173.381719 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -42.182 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -521.343142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.343142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343142 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.794 local terms energy: -169.354622 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -380.895406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895406 (E_RNA) where: Base-Base interactions energy: -238.988 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.513 local terms energy: -141.394393 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.086 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -374.606016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606016 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -119.739 Base-Backbone interact. energy: 2.245 local terms energy: -130.968024 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -30.140 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -358.557462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.557462 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.410 local terms energy: -117.857694 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -255.875553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.875553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.875553 (E_RNA) where: Base-Base interactions energy: -150.776 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.681 local terms energy: -104.418430 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -178.855897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.855897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.855897 (E_RNA) where: Base-Base interactions energy: -63.928 where: short stacking energy: -61.779 Base-Backbone interact. energy: 0.365 local terms energy: -115.293062 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -13.255 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -158.215906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.215906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.215906 (E_RNA) where: Base-Base interactions energy: -60.194 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.823 local terms energy: -97.198876 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -550.376429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376429 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.732 local terms energy: -177.983502 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -537.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183251 (E_RNA) where: Base-Base interactions energy: -359.323 where: short stacking energy: -175.937 Base-Backbone interact. energy: 0.707 local terms energy: -178.567206 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.731 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -534.217100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.217100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217100 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.130 local terms energy: -171.851809 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -503.113038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.113038 (E_RNA) where: Base-Base interactions energy: -331.482 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.041 local terms energy: -171.590126 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -42.624 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -390.702358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702358 (E_RNA) where: Base-Base interactions energy: -242.963 where: short stacking energy: -126.659 Base-Backbone interact. energy: -0.080 local terms energy: -147.659458 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.401 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -374.041904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.041904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.041904 (E_RNA) where: Base-Base interactions energy: -235.085 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.240 local terms energy: -138.717191 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -19.318 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -344.418727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.418727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.418727 (E_RNA) where: Base-Base interactions energy: -208.808 where: short stacking energy: -106.899 Base-Backbone interact. energy: 0.044 local terms energy: -135.654421 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -263.797683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.797683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.797683 (E_RNA) where: Base-Base interactions energy: -155.990 where: short stacking energy: -65.327 Base-Backbone interact. energy: -0.653 local terms energy: -107.154366 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -168.513480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.513480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.513480 (E_RNA) where: Base-Base interactions energy: -71.254 where: short stacking energy: -56.077 Base-Backbone interact. energy: -0.245 local terms energy: -97.014701 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -138.038423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.038423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.038423 (E_RNA) where: Base-Base interactions energy: -57.206 where: short stacking energy: -52.170 Base-Backbone interact. energy: 0.481 local terms energy: -81.312570 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -559.669033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669033 (E_RNA) where: Base-Base interactions energy: -373.141 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.015 local terms energy: -186.513602 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -55.589 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -540.254128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.254128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.254128 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.062 local terms energy: -169.219252 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -540.811625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811625 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.113 local terms energy: -171.532267 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -510.690249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.690249 (E_RNA) where: Base-Base interactions energy: -337.155 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.002 local terms energy: -173.533647 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.722 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -375.149196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.149196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149196 (E_RNA) where: Base-Base interactions energy: -236.086 where: short stacking energy: -109.981 Base-Backbone interact. energy: -0.958 local terms energy: -138.104802 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -373.813350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.813350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.813350 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.572 local terms energy: -136.605269 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.367 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -333.506729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506729 (E_RNA) where: Base-Base interactions energy: -201.066 where: short stacking energy: -91.146 Base-Backbone interact. energy: -0.868 local terms energy: -131.572438 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -261.006187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.006187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.006187 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.721 local terms energy: -110.437281 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -177.257134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257134 (E_RNA) where: Base-Base interactions energy: -65.664 where: short stacking energy: -53.431 Base-Backbone interact. energy: -1.185 local terms energy: -110.408259 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: 4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -145.556222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.556222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.556222 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -30.869 Base-Backbone interact. energy: 2.169 local terms energy: -102.035925 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: 4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -571.718203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718203 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -173.259 Base-Backbone interact. energy: 0.385 local terms energy: -189.652909 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -541.668618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668618 (E_RNA) where: Base-Base interactions energy: -360.038 where: short stacking energy: -153.126 Base-Backbone interact. energy: -1.271 local terms energy: -180.359000 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -51.991 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -533.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752930 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.037 local terms energy: -183.301301 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -522.033471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033471 (E_RNA) where: Base-Base interactions energy: -347.782 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.321 local terms energy: -173.930153 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -380.399891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399891 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.165 local terms energy: -128.174798 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -373.547891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.547891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547891 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -100.787 Base-Backbone interact. energy: 0.396 local terms energy: -136.905287 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -24.600 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -334.604767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604767 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -108.831 Base-Backbone interact. energy: 0.735 local terms energy: -119.641815 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -266.775721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.775721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.775721 (E_RNA) where: Base-Base interactions energy: -160.531 where: short stacking energy: -82.162 Base-Backbone interact. energy: 0.598 local terms energy: -106.842289 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -15.023 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -178.961172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.961172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.961172 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -67.766 Base-Backbone interact. energy: 4.351 local terms energy: -108.018219 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -11.650 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -149.956225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.956225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.956225 (E_RNA) where: Base-Base interactions energy: -47.813 where: short stacking energy: -44.185 Base-Backbone interact. energy: -2.231 local terms energy: -99.912843 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -564.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416108 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.723 local terms energy: -180.189331 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -541.409463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.409463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409463 (E_RNA) where: Base-Base interactions energy: -350.678 where: short stacking energy: -159.133 Base-Backbone interact. energy: -1.022 local terms energy: -189.709754 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -53.296 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -536.504815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504815 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.005 local terms energy: -186.472446 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.039 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -514.721549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.721549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.721549 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.077 local terms energy: -167.446925 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -51.862 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -383.107667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107667 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.430 local terms energy: -136.271040 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -22.911 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -378.166450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166450 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -121.865 Base-Backbone interact. energy: -0.642 local terms energy: -132.845475 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -17.874 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -290.482483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.482483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.482483 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.260 local terms energy: -121.771303 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -319.099808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.099808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099808 (E_RNA) where: Base-Base interactions energy: -211.707 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.267 local terms energy: -107.126015 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -14.620 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: 208 Temperature: 1.300000 Total energy: -146.956042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.956042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.956042 (E_RNA) where: Base-Base interactions energy: -63.373 where: short stacking energy: -37.781 Base-Backbone interact. energy: 3.460 local terms energy: -87.043329 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -195.806361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.806361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.806361 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -52.320 Base-Backbone interact. energy: -1.031 local terms energy: -110.125296 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -565.953495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953495 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.181 local terms energy: -183.196233 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -536.489347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.489347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489347 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.609 local terms energy: -175.644065 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.468 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -537.816571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.816571 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.077 local terms energy: -160.330094 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -44.742 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -502.717688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.717688 (E_RNA) where: Base-Base interactions energy: -323.732 where: short stacking energy: -140.995 Base-Backbone interact. energy: 0.406 local terms energy: -179.392679 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -53.653 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -392.034843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034843 (E_RNA) where: Base-Base interactions energy: -239.779 where: short stacking energy: -114.295 Base-Backbone interact. energy: 1.153 local terms energy: -153.409239 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -372.928014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.928014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.928014 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -114.012 Base-Backbone interact. energy: -0.873 local terms energy: -131.703869 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -20.774 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -281.658392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.658392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658392 (E_RNA) where: Base-Base interactions energy: -162.225 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.968 local terms energy: -118.465428 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -23.501 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -316.269513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.269513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.269513 (E_RNA) where: Base-Base interactions energy: -201.216 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.741 local terms energy: -114.312589 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -162.506697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.506697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.506697 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -45.139 Base-Backbone interact. energy: -1.722 local terms energy: -99.320057 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -164.638209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.638209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638209 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -40.746 Base-Backbone interact. energy: 0.185 local terms energy: -117.469371 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -563.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837375 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.107 local terms energy: -180.956753 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -55.309 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -534.824596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.824596 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.109 local terms energy: -173.097668 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -55.435 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -550.140755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.140755 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.244 local terms energy: -174.408182 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.747 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -506.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267368 (E_RNA) where: Base-Base interactions energy: -337.114 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.787 local terms energy: -168.366621 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.619 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -389.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327823 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.268 local terms energy: -143.092742 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -30.399 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -397.995153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.995153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.995153 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -132.261 Base-Backbone interact. energy: 0.495 local terms energy: -150.065369 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -23.328 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -325.020639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.020639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.020639 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -78.194 Base-Backbone interact. energy: -1.558 local terms energy: -118.845313 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -289.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912880 (E_RNA) where: Base-Base interactions energy: -172.982 where: short stacking energy: -94.738 Base-Backbone interact. energy: 1.571 local terms energy: -118.501143 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -175.526514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.526514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.526514 (E_RNA) where: Base-Base interactions energy: -76.302 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.093 local terms energy: -99.131462 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -8.551 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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -166.972838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.972838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.972838 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -36.126 Base-Backbone interact. energy: 0.197 local terms energy: -116.766363 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -571.370888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370888 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.053 local terms energy: -180.557695 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -55.038 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: 211 Temperature: 0.950000 Total energy: -547.715615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715615 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -170.557 Base-Backbone interact. energy: 2.860 local terms energy: -175.642569 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -518.325468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325468 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.146 local terms energy: -168.029308 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -513.780135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.780135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780135 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.811 local terms energy: -162.869211 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -410.340850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.340850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.340850 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.266 local terms energy: -149.041918 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -418.084052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.084052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.084052 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.834 local terms energy: -163.197216 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -354.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.472881 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -112.721 Base-Backbone interact. energy: -0.815 local terms energy: -124.449008 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -284.993843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.993843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.993843 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.518 local terms energy: -123.887746 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -164.870219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.870219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870219 (E_RNA) where: Base-Base interactions energy: -84.811 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.534 local terms energy: -79.525960 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -153.829401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.829401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.829401 (E_RNA) where: Base-Base interactions energy: -58.904 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.797 local terms energy: -94.128380 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -572.209160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209160 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.849 local terms energy: -192.827390 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -54.661 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -552.591259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591259 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.304 local terms energy: -179.891889 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -541.016836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016836 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.644 local terms energy: -173.803561 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -48.631 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -502.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.879509 (E_RNA) where: Base-Base interactions energy: -329.075 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.477 local terms energy: -173.327051 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -46.026 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: 212 Temperature: 1.100000 Total energy: -432.526865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.526865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.526865 (E_RNA) where: Base-Base interactions energy: -291.836 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.218 local terms energy: -140.472220 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -401.349216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.349216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.349216 (E_RNA) where: Base-Base interactions energy: -256.093 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.219 local terms energy: -145.037772 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -360.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805360 (E_RNA) where: Base-Base interactions energy: -222.058 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.669 local terms energy: -138.078030 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.858 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -268.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.933663 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.098 local terms energy: -115.500851 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -10.354 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -169.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.576655 (E_RNA) where: Base-Base interactions energy: -57.263 where: short stacking energy: -45.195 Base-Backbone interact. energy: 0.318 local terms energy: -112.632279 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -11.856 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -260.989262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.989262 (E_RNA) where: Base-Base interactions energy: -158.038 where: short stacking energy: -79.879 Base-Backbone interact. energy: 1.520 local terms energy: -104.471826 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -570.574510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574510 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.117 local terms energy: -174.820738 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -543.054833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054833 (E_RNA) where: Base-Base interactions energy: -368.137 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.731 local terms energy: -174.186943 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.930 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -539.044972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.044972 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -167.560 Base-Backbone interact. energy: -1.495 local terms energy: -163.484591 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -46.674 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -500.636672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636672 (E_RNA) where: Base-Base interactions energy: -342.427 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.352 local terms energy: -157.857421 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -449.872094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.872094 (E_RNA) where: Base-Base interactions energy: -300.447 where: short stacking energy: -145.636 Base-Backbone interact. energy: -2.087 local terms energy: -147.337575 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -43.711 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -392.434574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.434574 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.172 local terms energy: -139.056206 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.296 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -364.659573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.659573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659573 (E_RNA) where: Base-Base interactions energy: -226.788 where: short stacking energy: -120.783 Base-Backbone interact. energy: -1.052 local terms energy: -136.819985 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -267.929328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.929328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.929328 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.923 local terms energy: -99.264897 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.003 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -253.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.014876 (E_RNA) where: Base-Base interactions energy: -126.904 where: short stacking energy: -70.334 Base-Backbone interact. energy: -0.372 local terms energy: -125.739310 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -299.394687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.394687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.394687 (E_RNA) where: Base-Base interactions energy: -191.612 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.008 local terms energy: -107.774980 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -9.527 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -556.564992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564992 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.577 local terms energy: -185.654604 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -559.174494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174494 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.970 local terms energy: -184.344821 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -532.679613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.679613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679613 (E_RNA) where: Base-Base interactions energy: -361.803 where: short stacking energy: -158.469 Base-Backbone interact. energy: 0.520 local terms energy: -171.396153 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -45.908 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -506.879740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.879740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.879740 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.245 local terms energy: -177.391983 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -432.066406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.066406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.066406 (E_RNA) where: Base-Base interactions energy: -291.405 where: short stacking energy: -133.057 Base-Backbone interact. energy: -0.437 local terms energy: -140.223709 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -364.667354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.667354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.667354 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.207 local terms energy: -137.864402 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -364.931324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.931324 (E_RNA) where: Base-Base interactions energy: -230.882 where: short stacking energy: -112.632 Base-Backbone interact. energy: -1.128 local terms energy: -132.921260 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -275.563327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.563327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.563327 (E_RNA) where: Base-Base interactions energy: -146.950 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.174 local terms energy: -128.439062 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -308.087929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.087929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.087929 (E_RNA) where: Base-Base interactions energy: -194.216 where: short stacking energy: -89.098 Base-Backbone interact. energy: 0.203 local terms energy: -114.075053 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -209.969630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.969630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.969630 (E_RNA) where: Base-Base interactions energy: -111.293 where: short stacking energy: -67.731 Base-Backbone interact. energy: 0.502 local terms energy: -99.178991 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -550.191527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191527 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.374 local terms energy: -186.741502 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -558.257610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257610 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.082 local terms energy: -180.080076 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -46.435 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -539.282155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282155 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.965 local terms energy: -172.801881 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -512.425494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.425494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425494 (E_RNA) where: Base-Base interactions energy: -338.086 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.468 local terms energy: -173.871630 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -433.107144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.107144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107144 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -134.641 Base-Backbone interact. energy: -1.215 local terms energy: -151.123865 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -401.431025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.431025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.431025 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -128.256 Base-Backbone interact. energy: 0.743 local terms energy: -152.461107 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -368.778236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.778236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.778236 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.110 local terms energy: -133.024513 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -348.715944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.715944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.715944 (E_RNA) where: Base-Base interactions energy: -209.012 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.236 local terms energy: -139.468626 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -22.451 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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -248.074122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.074122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.074122 (E_RNA) where: Base-Base interactions energy: -138.752 where: short stacking energy: -68.342 Base-Backbone interact. energy: -0.612 local terms energy: -108.709582 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -230.779550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.779550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.779550 (E_RNA) where: Base-Base interactions energy: -116.959 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.355 local terms energy: -113.465207 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -10.846 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: 216 Temperature: 0.900000 Total energy: -570.143355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143355 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -168.010 Base-Backbone interact. energy: 0.734 local terms energy: -183.960336 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -540.830258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.830258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830258 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.256 local terms energy: -175.225299 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -513.976702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976702 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.024 local terms energy: -170.958219 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -51.206 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -525.353031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353031 (E_RNA) where: Base-Base interactions energy: -349.757 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.123 local terms energy: -175.473135 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -437.587547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.587547 (E_RNA) where: Base-Base interactions energy: -280.457 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.156 local terms energy: -156.974245 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -29.069 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -373.051137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.051137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.051137 (E_RNA) where: Base-Base interactions energy: -233.498 where: short stacking energy: -115.893 Base-Backbone interact. energy: 0.954 local terms energy: -140.507731 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -374.796419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.796419 (E_RNA) where: Base-Base interactions energy: -234.856 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.819 local terms energy: -139.120618 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -357.932250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.932250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.932250 (E_RNA) where: Base-Base interactions energy: -234.676 where: short stacking energy: -112.092 Base-Backbone interact. energy: -0.196 local terms energy: -123.059739 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -209.119645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.119645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119645 (E_RNA) where: Base-Base interactions energy: -107.406 where: short stacking energy: -58.468 Base-Backbone interact. energy: 0.172 local terms energy: -101.884915 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -260.323964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.323964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.323964 (E_RNA) where: Base-Base interactions energy: -140.899 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.184 local terms energy: -119.241593 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -11.088 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: 217 Temperature: 0.900000 Total energy: -561.841824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841824 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.388 local terms energy: -182.669666 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -528.500821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500821 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.144 local terms energy: -185.923808 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -51.632 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: 217 Temperature: 1.000000 Total energy: -517.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774095 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -154.909 Base-Backbone interact. energy: -1.110 local terms energy: -177.286190 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -45.373 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -520.421793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.421793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.421793 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.108 local terms energy: -172.586181 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -41.160 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -423.436424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.436424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.436424 (E_RNA) where: Base-Base interactions energy: -268.140 where: short stacking energy: -119.645 Base-Backbone interact. energy: -0.703 local terms energy: -154.593135 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -32.247 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -371.952423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.952423 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -115.867 Base-Backbone interact. energy: -0.350 local terms energy: -136.894049 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -342.347011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.347011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.347011 (E_RNA) where: Base-Base interactions energy: -209.574 where: short stacking energy: -96.120 Base-Backbone interact. energy: -0.158 local terms energy: -132.615149 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -18.827 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -207.919887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.919887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.919887 (E_RNA) where: Base-Base interactions energy: -110.899 where: short stacking energy: -66.317 Base-Backbone interact. energy: 0.355 local terms energy: -97.375310 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -322.637006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.637006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.637006 (E_RNA) where: Base-Base interactions energy: -195.133 where: short stacking energy: -91.937 Base-Backbone interact. energy: -0.224 local terms energy: -127.280818 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -242.494432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.494432 (E_RNA) where: Base-Base interactions energy: -139.280 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.361 local terms energy: -102.853170 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -4.194 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -549.911541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911541 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.824 local terms energy: -178.030889 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.927 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -542.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532395 (E_RNA) where: Base-Base interactions energy: -364.532 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.096 local terms energy: -177.905057 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -546.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398879 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.217 local terms energy: -174.931161 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -520.466835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466835 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.092 local terms energy: -170.563518 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -431.074951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.074951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.074951 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.451 local terms energy: -138.677910 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.816 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -382.906996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.906996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.906996 (E_RNA) where: Base-Base interactions energy: -234.078 where: short stacking energy: -107.523 Base-Backbone interact. energy: 2.836 local terms energy: -151.664911 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -338.891970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.891970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891970 (E_RNA) where: Base-Base interactions energy: -222.019 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.226 local terms energy: -116.646507 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -234.349906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.349906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.349906 (E_RNA) where: Base-Base interactions energy: -139.146 where: short stacking energy: -76.422 Base-Backbone interact. energy: -0.605 local terms energy: -94.598065 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -327.825928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.825928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.825928 (E_RNA) where: Base-Base interactions energy: -196.541 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.210 local terms energy: -131.074354 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -25.996 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -194.226061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.226061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.226061 (E_RNA) where: Base-Base interactions energy: -112.078 where: short stacking energy: -63.752 Base-Backbone interact. energy: 3.785 local terms energy: -85.933220 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: 3.689 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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -573.875765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.875765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875765 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.273 local terms energy: -184.674930 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.778 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -531.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630345 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.397 local terms energy: -180.712613 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -48.898 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -526.702188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702188 (E_RNA) where: Base-Base interactions energy: -354.581 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.230 local terms energy: -171.890818 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -517.278481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.278481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278481 (E_RNA) where: Base-Base interactions energy: -351.776 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.085 local terms energy: -165.417866 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.868 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -422.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.921677 (E_RNA) where: Base-Base interactions energy: -262.735 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.942 local terms energy: -159.243841 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -383.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.725593 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.159 local terms energy: -144.626346 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -382.995976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.995976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995976 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.610 local terms energy: -133.918296 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -339.329928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329928 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.605 local terms energy: -131.853891 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -225.523941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.523941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.523941 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.227 local terms energy: -113.619659 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -204.749014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.749014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.749014 (E_RNA) where: Base-Base interactions energy: -117.163 where: short stacking energy: -54.807 Base-Backbone interact. energy: -0.659 local terms energy: -86.926590 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 8.706 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: 220 Temperature: 0.900000 Total energy: -573.189634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189634 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -175.574 Base-Backbone interact. energy: -0.035 local terms energy: -190.792262 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.520 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -542.811548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.811548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.811548 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -160.663 Base-Backbone interact. energy: -1.479 local terms energy: -182.373917 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -537.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428406 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.157 local terms energy: -177.914119 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.097 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -513.544979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.544979 (E_RNA) where: Base-Base interactions energy: -348.146 where: short stacking energy: -155.210 Base-Backbone interact. energy: -1.156 local terms energy: -164.242755 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -51.210 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -425.700467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.700467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.700467 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -135.107 Base-Backbone interact. energy: 3.672 local terms energy: -149.703475 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -38.728 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -361.398953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398953 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.532 local terms energy: -131.953248 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -348.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.185154 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -106.551 Base-Backbone interact. energy: -0.827 local terms energy: -142.274517 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -344.746354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.746354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.746354 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -103.693 Base-Backbone interact. energy: -0.334 local terms energy: -131.697383 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -178.743617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.743617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.743617 (E_RNA) where: Base-Base interactions energy: -78.463 where: short stacking energy: -42.296 Base-Backbone interact. energy: -0.761 local terms energy: -99.519460 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: 1.218 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -184.193905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.193905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.193905 (E_RNA) where: Base-Base interactions energy: -82.216 where: short stacking energy: -38.503 Base-Backbone interact. energy: -0.035 local terms energy: -101.942280 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: 6.226 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -580.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754780 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.481 local terms energy: -190.630810 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -50.448 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -551.334316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.334316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.334316 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -168.706 Base-Backbone interact. energy: 0.334 local terms energy: -184.864053 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -524.049598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.049598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049598 (E_RNA) where: Base-Base interactions energy: -341.845 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.814 local terms energy: -181.390422 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -52.991 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -527.625153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625153 (E_RNA) where: Base-Base interactions energy: -353.069 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.504 local terms energy: -174.052729 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.954 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -398.564179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.564179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.564179 (E_RNA) where: Base-Base interactions energy: -260.881 where: short stacking energy: -105.815 Base-Backbone interact. energy: 3.563 local terms energy: -141.245723 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -25.165 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: 221 Temperature: 1.150000 Total energy: -348.431382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.431382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.431382 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.716 local terms energy: -118.056266 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -15.371 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: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -352.595759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.595759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.595759 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -93.343 Base-Backbone interact. energy: -1.796 local terms energy: -127.581075 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -350.629701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629701 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -96.589 Base-Backbone interact. energy: -0.443 local terms energy: -140.569188 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -178.759707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.759707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.759707 (E_RNA) where: Base-Base interactions energy: -75.615 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.464 local terms energy: -102.681250 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -210.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.735986 (E_RNA) where: Base-Base interactions energy: -108.570 where: short stacking energy: -55.904 Base-Backbone interact. energy: -0.651 local terms energy: -101.515230 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -3.163 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -574.588708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588708 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.044 local terms energy: -189.800210 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -551.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125271 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.058 local terms energy: -178.955352 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -51.641 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -516.266388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.266388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.266388 (E_RNA) where: Base-Base interactions energy: -350.628 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.009 local terms energy: -165.628450 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -46.523 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -516.767378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.767378 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.006 local terms energy: -172.340793 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -413.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.333818 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.247 local terms energy: -165.602660 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -25.931 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -361.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.585069 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.252 local terms energy: -143.966679 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -345.346106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.346106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.346106 (E_RNA) where: Base-Base interactions energy: -214.266 where: short stacking energy: -84.586 Base-Backbone interact. energy: -2.286 local terms energy: -128.794092 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -340.355857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.355857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.355857 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -92.819 Base-Backbone interact. energy: 0.572 local terms energy: -125.961359 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -171.731403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.731403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.731403 (E_RNA) where: Base-Base interactions energy: -67.853 where: short stacking energy: -54.392 Base-Backbone interact. energy: 2.063 local terms energy: -105.942023 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -163.485544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.485544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.485544 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -46.009 Base-Backbone interact. energy: 0.265 local terms energy: -109.145420 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -575.893833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893833 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.678 local terms energy: -176.589948 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.291 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -531.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860061 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.700 local terms energy: -191.591542 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -53.726 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -525.778425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.778425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.778425 (E_RNA) where: Base-Base interactions energy: -350.954 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.531 local terms energy: -174.294104 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -41.510 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -536.343940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.343940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343940 (E_RNA) where: Base-Base interactions energy: -358.558 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.698 local terms energy: -177.088319 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -53.062 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -428.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.731110 (E_RNA) where: Base-Base interactions energy: -273.945 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.408 local terms energy: -154.378431 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -390.062140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.062140 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -109.158 Base-Backbone interact. energy: -1.003 local terms energy: -143.525612 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -358.392074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.392074 (E_RNA) where: Base-Base interactions energy: -224.816 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.337 local terms energy: -133.239643 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -336.008134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008134 (E_RNA) where: Base-Base interactions energy: -210.102 where: short stacking energy: -104.466 Base-Backbone interact. energy: 1.145 local terms energy: -127.051216 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -23.434 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -195.418334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.418334 (E_RNA) where: Base-Base interactions energy: -83.760 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.355 local terms energy: -111.303750 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -160.611179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.611179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.611179 (E_RNA) where: Base-Base interactions energy: -61.566 where: short stacking energy: -50.871 Base-Backbone interact. energy: 2.948 local terms energy: -101.992720 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.936 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -579.549159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549159 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.514 local terms energy: -184.399514 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -536.260264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260264 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.131 local terms energy: -161.847266 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -52.249 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -518.026649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026649 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.618 local terms energy: -163.585877 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.878 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -517.456444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.456444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456444 (E_RNA) where: Base-Base interactions energy: -351.434 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.465 local terms energy: -165.557403 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -402.991650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.991650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.991650 (E_RNA) where: Base-Base interactions energy: -252.904 where: short stacking energy: -124.681 Base-Backbone interact. energy: 0.315 local terms energy: -150.402902 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -32.277 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -352.741038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.741038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.741038 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -88.779 Base-Backbone interact. energy: 1.122 local terms energy: -125.175945 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -344.631886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.631886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631886 (E_RNA) where: Base-Base interactions energy: -203.474 where: short stacking energy: -87.750 Base-Backbone interact. energy: -1.025 local terms energy: -140.132850 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -361.279820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.279820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.279820 (E_RNA) where: Base-Base interactions energy: -220.266 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.082 local terms energy: -140.932072 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -177.502245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.502245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.502245 (E_RNA) where: Base-Base interactions energy: -84.550 where: short stacking energy: -51.529 Base-Backbone interact. energy: 1.433 local terms energy: -94.384958 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -152.539946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.539946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.539946 (E_RNA) where: Base-Base interactions energy: -50.377 where: short stacking energy: -48.428 Base-Backbone interact. energy: 0.362 local terms energy: -102.525017 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: 2.353 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: 225 Temperature: 0.900000 Total energy: -588.297692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297692 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.852 local terms energy: -178.875521 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -544.227801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.227801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.227801 (E_RNA) where: Base-Base interactions energy: -362.094 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.179 local terms energy: -181.954456 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -524.148546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148546 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -154.291 Base-Backbone interact. energy: 0.617 local terms energy: -177.692300 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.443 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -521.822828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.822828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.822828 (E_RNA) where: Base-Base interactions energy: -358.050 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.706 local terms energy: -163.066362 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -384.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.296400 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.262 local terms energy: -138.884856 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -377.916508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916508 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -111.963 Base-Backbone interact. energy: 1.558 local terms energy: -142.315309 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -383.307250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.307250 (E_RNA) where: Base-Base interactions energy: -254.000 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.132 local terms energy: -129.175006 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.298 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -344.871563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.871563 (E_RNA) where: Base-Base interactions energy: -209.671 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.271 local terms energy: -134.929721 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -162.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.364838 (E_RNA) where: Base-Base interactions energy: -66.717 where: short stacking energy: -59.985 Base-Backbone interact. energy: -1.187 local terms energy: -94.461420 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -154.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.220882 (E_RNA) where: Base-Base interactions energy: -60.943 where: short stacking energy: -46.590 Base-Backbone interact. energy: -1.016 local terms energy: -92.261563 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.514 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: 226 Temperature: 0.900000 Total energy: -599.148774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148774 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.874 local terms energy: -191.811931 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -54.536 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -532.276084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276084 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.539 local terms energy: -179.045393 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -56.336 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -533.758306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758306 (E_RNA) where: Base-Base interactions energy: -353.197 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.661 local terms energy: -179.900565 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -53.478 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -501.851179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.851179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.851179 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -143.660 Base-Backbone interact. energy: 0.313 local terms energy: -162.373350 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -390.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.595406 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -117.506 Base-Backbone interact. energy: -0.477 local terms energy: -143.417275 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -33.081 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -378.408465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.408465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.408465 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.209 local terms energy: -133.419731 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -363.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.526109 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -114.323 Base-Backbone interact. energy: -0.500 local terms energy: -141.580857 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -325.533789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.533789 (E_RNA) where: Base-Base interactions energy: -207.126 where: short stacking energy: -97.634 Base-Backbone interact. energy: -0.348 local terms energy: -118.060247 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -20.861 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -159.563187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.563187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.563187 (E_RNA) where: Base-Base interactions energy: -55.310 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.558 local terms energy: -103.695100 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -154.806613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.806613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.806613 (E_RNA) where: Base-Base interactions energy: -57.463 where: short stacking energy: -45.416 Base-Backbone interact. energy: -1.426 local terms energy: -95.918018 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -580.131091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131091 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.258 local terms energy: -190.597110 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -543.279516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.279516 (E_RNA) where: Base-Base interactions energy: -366.467 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.644 local terms energy: -176.169434 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -527.048948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048948 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -154.246 Base-Backbone interact. energy: -1.533 local terms energy: -184.764586 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -505.993387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993387 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.179 local terms energy: -153.848285 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -397.707290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.707290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.707290 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -107.486 Base-Backbone interact. energy: -0.635 local terms energy: -142.311215 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -29.020 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: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -346.754379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.754379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.754379 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -101.473 Base-Backbone interact. energy: 1.381 local terms energy: -139.286816 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -364.604511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.604511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.604511 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.679 local terms energy: -137.449122 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -305.090942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.090942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090942 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -96.513 Base-Backbone interact. energy: 5.032 local terms energy: -108.294817 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -168.587244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.587244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.587244 (E_RNA) where: Base-Base interactions energy: -64.966 where: short stacking energy: -51.115 Base-Backbone interact. energy: -0.921 local terms energy: -102.699959 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -148.381358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.381358 (E_RNA) where: Base-Base interactions energy: -40.711 where: short stacking energy: -40.216 Base-Backbone interact. energy: -0.695 local terms energy: -106.975265 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: 3.533 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -542.293172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.293172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293172 (E_RNA) where: Base-Base interactions energy: -362.683 where: short stacking energy: -153.861 Base-Backbone interact. energy: -1.495 local terms energy: -178.115896 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -562.970655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970655 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.555 local terms energy: -171.865293 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -512.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.223931 (E_RNA) where: Base-Base interactions energy: -352.528 where: short stacking energy: -155.185 Base-Backbone interact. energy: 1.811 local terms energy: -161.507399 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -51.414 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -515.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.910543 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.130 local terms energy: -164.032399 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.086 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -391.336109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.336109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336109 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.032 local terms energy: -157.475923 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -33.129 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -364.339169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339169 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.698 local terms energy: -138.962535 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -358.571841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.571841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571841 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.671 local terms energy: -124.550399 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -321.745717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.745717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.745717 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -99.640 Base-Backbone interact. energy: -1.002 local terms energy: -122.001987 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -160.678489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.678489 (E_RNA) where: Base-Base interactions energy: -54.227 where: short stacking energy: -48.453 Base-Backbone interact. energy: -1.003 local terms energy: -105.449294 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: 7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -161.407749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.407749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.407749 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -51.433 Base-Backbone interact. energy: -1.226 local terms energy: -94.516722 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -547.285714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285714 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.033 local terms energy: -184.976843 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -534.193442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193442 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.049 local terms energy: -167.968064 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -554.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.368585 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.090 local terms energy: -166.746109 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -527.055319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.055319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055319 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.677 local terms energy: -173.494425 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -44.968 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -424.188074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.188074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.188074 (E_RNA) where: Base-Base interactions energy: -274.915 where: short stacking energy: -114.025 Base-Backbone interact. energy: 1.276 local terms energy: -150.548717 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -379.672590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.672590 (E_RNA) where: Base-Base interactions energy: -248.413 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.745 local terms energy: -130.515153 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -344.880615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.880615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.880615 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.281 local terms energy: -129.714684 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -24.647 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -333.269070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.269070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.269070 (E_RNA) where: Base-Base interactions energy: -197.484 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.369 local terms energy: -135.415734 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -175.857435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.857435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.857435 (E_RNA) where: Base-Base interactions energy: -78.363 where: short stacking energy: -54.882 Base-Backbone interact. energy: -1.250 local terms energy: -96.243939 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -161.772802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.772802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.772802 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -48.336 Base-Backbone interact. energy: -1.113 local terms energy: -95.108498 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -540.931175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.931175 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.673 local terms energy: -186.758709 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -548.426894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426894 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.601 local terms energy: -171.900725 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -535.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210444 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.036 local terms energy: -169.897456 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -530.309278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.309278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.309278 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.410 local terms energy: -164.664789 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -48.384 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -478.947540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.947540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.947540 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.710 local terms energy: -154.455695 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -43.663 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -391.782647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.782647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782647 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -115.229 Base-Backbone interact. energy: -0.280 local terms energy: -136.878911 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -27.919 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -366.759188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.759188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.759188 (E_RNA) where: Base-Base interactions energy: -244.143 where: short stacking energy: -103.891 Base-Backbone interact. energy: 0.586 local terms energy: -123.202728 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -348.645338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.645338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.645338 (E_RNA) where: Base-Base interactions energy: -215.138 where: short stacking energy: -99.621 Base-Backbone interact. energy: 0.420 local terms energy: -133.927619 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -165.459680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.459680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.459680 (E_RNA) where: Base-Base interactions energy: -64.055 where: short stacking energy: -54.340 Base-Backbone interact. energy: -0.104 local terms energy: -101.300701 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -5.640 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -158.842362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.842362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.842362 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -46.331 Base-Backbone interact. energy: 0.562 local terms energy: -86.359024 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: 10.433 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -545.521710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521710 (E_RNA) where: Base-Base interactions energy: -357.443 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.682 local terms energy: -187.396870 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -531.416382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416382 (E_RNA) where: Base-Base interactions energy: -349.203 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.562 local terms energy: -181.651893 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -525.018090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.018090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.018090 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.029 local terms energy: -172.175003 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -541.177782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.177782 (E_RNA) where: Base-Base interactions energy: -367.069 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.231 local terms energy: -173.877723 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -55.268 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -465.021922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.021922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021922 (E_RNA) where: Base-Base interactions energy: -314.575 where: short stacking energy: -141.196 Base-Backbone interact. energy: 0.530 local terms energy: -150.977271 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.041 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -382.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.741188 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -120.284 Base-Backbone interact. energy: 1.828 local terms energy: -148.071533 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -359.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176006 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -103.445 Base-Backbone interact. energy: 0.719 local terms energy: -140.511463 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -364.952151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.952151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.952151 (E_RNA) where: Base-Base interactions energy: -233.703 where: short stacking energy: -97.250 Base-Backbone interact. energy: -1.045 local terms energy: -130.204316 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -28.442 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -183.200834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200834 (E_RNA) where: Base-Base interactions energy: -72.941 where: short stacking energy: -52.906 Base-Backbone interact. energy: -1.635 local terms energy: -108.624654 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -150.171961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.171961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.171961 (E_RNA) where: Base-Base interactions energy: -53.474 where: short stacking energy: -50.984 Base-Backbone interact. energy: 0.040 local terms energy: -96.738416 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -553.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575685 (E_RNA) where: Base-Base interactions energy: -371.403 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.669 local terms energy: -181.503611 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -53.329 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -540.850353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850353 (E_RNA) where: Base-Base interactions energy: -368.563 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.853 local terms energy: -171.434585 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -517.075439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075439 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.017 local terms energy: -169.115729 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -500.991629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991629 (E_RNA) where: Base-Base interactions energy: -340.098 where: short stacking energy: -149.866 Base-Backbone interact. energy: 0.737 local terms energy: -161.630842 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -43.378 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -475.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566152 (E_RNA) where: Base-Base interactions energy: -327.531 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.017 local terms energy: -148.017787 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -386.913527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.913527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.913527 (E_RNA) where: Base-Base interactions energy: -233.766 where: short stacking energy: -110.054 Base-Backbone interact. energy: 1.207 local terms energy: -154.353815 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -23.826 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -373.180673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.180673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.180673 (E_RNA) where: Base-Base interactions energy: -249.586 where: short stacking energy: -113.664 Base-Backbone interact. energy: 0.622 local terms energy: -124.216795 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -334.369032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.369032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.369032 (E_RNA) where: Base-Base interactions energy: -213.897 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.893 local terms energy: -119.579406 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -16.972 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -160.221874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.221874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.221874 (E_RNA) where: Base-Base interactions energy: -47.123 where: short stacking energy: -41.078 Base-Backbone interact. energy: -0.290 local terms energy: -112.809308 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -145.242218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.242218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.242218 (E_RNA) where: Base-Base interactions energy: -53.084 where: short stacking energy: -41.097 Base-Backbone interact. energy: -1.196 local terms energy: -90.962724 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: 6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -562.773559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773559 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.138 local terms energy: -194.935274 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -57.731 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: 233 Temperature: 0.950000 Total energy: -529.245798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.245798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.245798 (E_RNA) where: Base-Base interactions energy: -363.095 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.011 local terms energy: -166.139763 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -526.475802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.475802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.475802 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.109 local terms energy: -176.482976 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -502.347740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.347740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.347740 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -149.664 Base-Backbone interact. energy: 0.729 local terms energy: -164.323741 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -495.160090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.160090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.160090 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.505 local terms energy: -158.282764 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -412.743714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.743714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.743714 (E_RNA) where: Base-Base interactions energy: -275.088 where: short stacking energy: -108.382 Base-Backbone interact. energy: 2.811 local terms energy: -140.466452 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -31.091 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -386.046883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.046883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.046883 (E_RNA) where: Base-Base interactions energy: -248.381 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.263 local terms energy: -137.403181 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -351.185948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.185948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.185948 (E_RNA) where: Base-Base interactions energy: -221.282 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.689 local terms energy: -129.214781 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -168.614661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.614661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614661 (E_RNA) where: Base-Base interactions energy: -60.301 where: short stacking energy: -32.356 Base-Backbone interact. energy: -1.641 local terms energy: -106.673275 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -9.627 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -164.270707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.270707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.270707 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -48.975 Base-Backbone interact. energy: 0.313 local terms energy: -75.617069 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -552.439588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439588 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.190 local terms energy: -176.711385 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -539.359085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.359085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359085 (E_RNA) where: Base-Base interactions energy: -365.086 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.107 local terms energy: -174.166055 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -46.898 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -531.256939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.256939 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.652 local terms energy: -181.763007 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.933 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -508.828615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.828615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.828615 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.187 local terms energy: -156.037771 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -46.521 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -509.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.650589 (E_RNA) where: Base-Base interactions energy: -345.960 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.310 local terms energy: -163.379742 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -415.172937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.172937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.172937 (E_RNA) where: Base-Base interactions energy: -266.156 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.351 local terms energy: -148.665482 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -31.260 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -381.795488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.795488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.795488 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.578 local terms energy: -142.276656 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -338.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.560591 (E_RNA) where: Base-Base interactions energy: -223.765 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.132 local terms energy: -114.663459 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -14.141 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: 234 Temperature: 1.300000 Total energy: -154.416278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.416278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.416278 (E_RNA) where: Base-Base interactions energy: -60.190 where: short stacking energy: -54.079 Base-Backbone interact. energy: -0.404 local terms energy: -93.822451 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.003 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -147.181706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.181706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.181706 (E_RNA) where: Base-Base interactions energy: -51.558 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.332 local terms energy: -95.291696 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -2.464 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -550.383275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383275 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -162.122 Base-Backbone interact. energy: -1.312 local terms energy: -179.058367 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -52.049 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -543.838523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838523 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.721 local terms energy: -180.442723 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -43.761 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -530.395155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.395155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.395155 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.048 local terms energy: -174.026915 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -546.031105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031105 (E_RNA) where: Base-Base interactions energy: -372.909 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.090 local terms energy: -173.031884 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -47.665 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -508.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260409 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.595 local terms energy: -169.718396 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -431.958206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.958206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.958206 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.266 local terms energy: -156.541530 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -391.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.232437 (E_RNA) where: Base-Base interactions energy: -249.385 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.437 local terms energy: -141.410178 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -29.509 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -350.938256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.938256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.938256 (E_RNA) where: Base-Base interactions energy: -226.339 where: short stacking energy: -107.776 Base-Backbone interact. energy: 0.451 local terms energy: -125.050057 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -19.023 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -253.467931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467931 (E_RNA) where: Base-Base interactions energy: -149.481 where: short stacking energy: -65.630 Base-Backbone interact. energy: -1.897 local terms energy: -102.090185 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -163.906984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.906984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906984 (E_RNA) where: Base-Base interactions energy: -53.873 where: short stacking energy: -45.795 Base-Backbone interact. energy: -1.366 local terms energy: -108.668606 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.936 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -560.521190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521190 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.949 local terms energy: -183.778841 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -51.840 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -540.026865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.026865 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.547 local terms energy: -185.775212 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -537.977905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.977905 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.376 local terms energy: -182.329136 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -53.782 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -508.099310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.099310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.099310 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.243 local terms energy: -160.561610 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -43.679 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -522.970308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.970308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.970308 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.694 local terms energy: -168.266333 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -421.593540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.593540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.593540 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.228 local terms energy: -143.736681 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.249 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -373.890008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.890008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.890008 (E_RNA) where: Base-Base interactions energy: -238.075 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.159 local terms energy: -135.655795 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -343.693044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.693044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.693044 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -92.030 Base-Backbone interact. energy: 2.181 local terms energy: -128.923609 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -18.926 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -262.468264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.468264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.468264 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -73.640 Base-Backbone interact. energy: -2.533 local terms energy: -109.823345 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -155.086719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.086719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.086719 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.199 local terms energy: -97.303390 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -548.753024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.753024 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -163.949 Base-Backbone interact. energy: 0.779 local terms energy: -180.218179 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -530.469157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.469157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469157 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.072 local terms energy: -177.429819 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.714 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -525.008224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008224 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.844 local terms energy: -162.534011 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -46.441 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -509.511810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.511810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511810 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.232 local terms energy: -182.501193 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -472.731085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.731085 (E_RNA) where: Base-Base interactions energy: -330.574 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.108 local terms energy: -142.048683 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.044 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -375.668797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.668797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.668797 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -99.626 Base-Backbone interact. energy: 1.844 local terms energy: -149.120113 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -348.048229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.048229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.048229 (E_RNA) where: Base-Base interactions energy: -215.335 where: short stacking energy: -97.720 Base-Backbone interact. energy: 2.764 local terms energy: -135.476697 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -337.794539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.794539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.794539 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.472 local terms energy: -128.265179 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -262.712976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.712976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712976 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -83.227 Base-Backbone interact. energy: -1.371 local terms energy: -93.077791 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -160.429993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.429993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.429993 (E_RNA) where: Base-Base interactions energy: -68.110 where: short stacking energy: -59.767 Base-Backbone interact. energy: 1.734 local terms energy: -94.054169 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: 3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -557.214129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214129 (E_RNA) where: Base-Base interactions energy: -382.655 where: short stacking energy: -176.931 Base-Backbone interact. energy: -1.422 local terms energy: -173.136771 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.864 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -542.074846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074846 (E_RNA) where: Base-Base interactions energy: -363.404 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.504 local terms energy: -178.166423 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.422 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: 238 Temperature: 1.000000 Total energy: -519.299036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299036 (E_RNA) where: Base-Base interactions energy: -358.156 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.129 local terms energy: -161.013816 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -42.069 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -513.902990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.902990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.902990 (E_RNA) where: Base-Base interactions energy: -346.667 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.403 local terms energy: -166.832157 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -51.006 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -494.112877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112877 (E_RNA) where: Base-Base interactions energy: -328.757 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.137 local terms energy: -165.218953 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -42.114 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -396.422809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422809 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.998 local terms energy: -148.231103 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -357.960164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960164 (E_RNA) where: Base-Base interactions energy: -224.635 where: short stacking energy: -108.302 Base-Backbone interact. energy: 2.896 local terms energy: -136.221101 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -323.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.790098 (E_RNA) where: Base-Base interactions energy: -206.285 where: short stacking energy: -92.875 Base-Backbone interact. energy: 2.371 local terms energy: -119.875672 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -22.483 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -293.811727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.811727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.811727 (E_RNA) where: Base-Base interactions energy: -168.251 where: short stacking energy: -73.186 Base-Backbone interact. energy: 0.746 local terms energy: -126.307574 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -157.459811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.459811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.459811 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.548 local terms energy: -98.606645 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.922 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -557.693071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693071 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.425 local terms energy: -184.274667 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -47.183 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -535.608133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608133 (E_RNA) where: Base-Base interactions energy: -354.331 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.009 local terms energy: -181.268382 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.556 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -517.069697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.069697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069697 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -139.019 Base-Backbone interact. energy: 0.268 local terms energy: -172.708510 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -38.782 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -511.402094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.402094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402094 (E_RNA) where: Base-Base interactions energy: -339.047 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.635 local terms energy: -171.719845 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -45.446 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -499.478988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478988 (E_RNA) where: Base-Base interactions energy: -346.685 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.668 local terms energy: -152.126425 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -368.576740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.576740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.576740 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.030 local terms energy: -133.586489 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -353.506727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.506727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.506727 (E_RNA) where: Base-Base interactions energy: -216.740 where: short stacking energy: -100.334 Base-Backbone interact. energy: 0.363 local terms energy: -137.129536 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -336.148381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148381 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.150 local terms energy: -128.498801 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -17.097 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -296.331896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.331896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.331896 (E_RNA) where: Base-Base interactions energy: -184.119 where: short stacking energy: -70.976 Base-Backbone interact. energy: 1.346 local terms energy: -113.558820 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -141.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.852451 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.986 local terms energy: -98.908658 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: 6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -560.298199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298199 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.510 local terms energy: -181.720990 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -58.019 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -540.228544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228544 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -164.395 Base-Backbone interact. energy: 1.064 local terms energy: -166.413767 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -518.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.842854 (E_RNA) where: Base-Base interactions energy: -344.284 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.814 local terms energy: -173.744795 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.202 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -499.998614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.998614 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.494 local terms energy: -153.848612 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -37.952 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -502.734739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.734739 (E_RNA) where: Base-Base interactions energy: -339.967 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.474 local terms energy: -162.293572 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -365.559723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.559723 (E_RNA) where: Base-Base interactions energy: -241.366 where: short stacking energy: -98.172 Base-Backbone interact. energy: 0.792 local terms energy: -124.985847 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -14.704 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: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -362.258325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.258325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.258325 (E_RNA) where: Base-Base interactions energy: -228.609 where: short stacking energy: -98.641 Base-Backbone interact. energy: 0.615 local terms energy: -134.264547 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -358.191886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.191886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.191886 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.177 local terms energy: -130.364850 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -24.378 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -330.960945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.960945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960945 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.264 local terms energy: -125.458401 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -160.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.274233 (E_RNA) where: Base-Base interactions energy: -73.844 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.275 local terms energy: -86.155396 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -542.529244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529244 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.140 local terms energy: -176.156172 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -542.025220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025220 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.068 local terms energy: -163.141176 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.754 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -533.224722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.224722 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -167.017 Base-Backbone interact. energy: -1.156 local terms energy: -171.550390 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -56.878 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -519.780589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780589 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -149.902 Base-Backbone interact. energy: 0.992 local terms energy: -173.154622 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -491.826443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.826443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.826443 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.128 local terms energy: -158.120019 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -40.476 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: 241 Temperature: 1.150000 Total energy: -356.101305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.101305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.101305 (E_RNA) where: Base-Base interactions energy: -225.104 where: short stacking energy: -96.596 Base-Backbone interact. energy: 0.323 local terms energy: -131.319725 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -353.140156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.140156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.140156 (E_RNA) where: Base-Base interactions energy: -218.525 where: short stacking energy: -98.208 Base-Backbone interact. energy: 0.311 local terms energy: -134.926460 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -333.052769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.052769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.052769 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.249 local terms energy: -122.120312 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -321.804517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804517 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -94.025 Base-Backbone interact. energy: 0.877 local terms energy: -103.217534 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -159.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.476675 (E_RNA) where: Base-Base interactions energy: -77.846 where: short stacking energy: -71.276 Base-Backbone interact. energy: 5.296 local terms energy: -86.927653 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -558.392272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392272 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.617 local terms energy: -186.458441 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -55.591 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -549.126523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.126523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126523 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.108 local terms energy: -170.095412 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -529.272979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.272979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.272979 (E_RNA) where: Base-Base interactions energy: -347.330 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.494 local terms energy: -181.449227 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -519.902185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.902185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902185 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.466 local terms energy: -164.810236 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.624 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -504.405366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.405366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405366 (E_RNA) where: Base-Base interactions energy: -346.817 where: short stacking energy: -153.244 Base-Backbone interact. energy: -1.033 local terms energy: -156.555767 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.084 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -374.996965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996965 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -110.586 Base-Backbone interact. energy: 1.071 local terms energy: -134.292918 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -16.101 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -335.048790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.048790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.048790 (E_RNA) where: Base-Base interactions energy: -208.026 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.006 local terms energy: -126.016610 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -331.408378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408378 (E_RNA) where: Base-Base interactions energy: -212.273 where: short stacking energy: -106.889 Base-Backbone interact. energy: 1.623 local terms energy: -120.758372 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -19.024 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -313.506888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.506888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.506888 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -94.020 Base-Backbone interact. energy: 0.559 local terms energy: -115.163007 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -171.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.517609 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.584 local terms energy: -103.289103 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -546.712326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712326 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.307 local terms energy: -176.794347 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -550.417663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417663 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.092 local terms energy: -176.368082 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -52.026 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -527.104901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104901 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.078 local terms energy: -174.858231 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -52.430 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -532.443297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.443297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.443297 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -155.200 Base-Backbone interact. energy: -1.988 local terms energy: -155.895038 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -502.743673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.743673 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.016 local terms energy: -157.770460 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.635 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -390.130531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.130531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.130531 (E_RNA) where: Base-Base interactions energy: -258.831 where: short stacking energy: -119.420 Base-Backbone interact. energy: -0.282 local terms energy: -131.016956 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -336.267134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.267134 (E_RNA) where: Base-Base interactions energy: -209.399 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.394 local terms energy: -126.474756 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -348.121803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.121803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.121803 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -101.328 Base-Backbone interact. energy: -1.170 local terms energy: -129.906255 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -18.145 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -313.068688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.068688 (E_RNA) where: Base-Base interactions energy: -185.958 where: short stacking energy: -88.096 Base-Backbone interact. energy: -1.052 local terms energy: -126.057821 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -164.852339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.852339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.852339 (E_RNA) where: Base-Base interactions energy: -63.037 where: short stacking energy: -53.606 Base-Backbone interact. energy: -1.088 local terms energy: -100.727222 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -552.550430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.550430 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -166.317 Base-Backbone interact. energy: -1.357 local terms energy: -179.416738 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.553 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: 244 Temperature: 0.950000 Total energy: -555.510993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510993 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.738 local terms energy: -174.705517 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.101 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -524.892212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.892212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.892212 (E_RNA) where: Base-Base interactions energy: -347.155 where: short stacking energy: -157.347 Base-Backbone interact. energy: 1.156 local terms energy: -178.893467 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -54.856 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -524.966950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.966950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.966950 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.796 local terms energy: -170.960951 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -511.487124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487124 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -154.471 Base-Backbone interact. energy: 0.053 local terms energy: -157.346976 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -43.030 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -391.598451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.598451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.598451 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.355 local terms energy: -140.517304 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -31.629 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -349.139031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.139031 (E_RNA) where: Base-Base interactions energy: -223.551 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.448 local terms energy: -125.140705 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -12.317 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -342.269707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269707 (E_RNA) where: Base-Base interactions energy: -226.258 where: short stacking energy: -116.465 Base-Backbone interact. energy: -1.464 local terms energy: -114.548002 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -274.416814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.416814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.416814 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.555 local terms energy: -116.554269 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -190.886789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.886789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.886789 (E_RNA) where: Base-Base interactions energy: -86.964 where: short stacking energy: -42.388 Base-Backbone interact. energy: 1.857 local terms energy: -105.779350 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -2.320 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -547.319567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319567 (E_RNA) where: Base-Base interactions energy: -361.615 where: short stacking energy: -158.643 Base-Backbone interact. energy: 0.172 local terms energy: -185.876519 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -539.181711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.181711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.181711 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -156.905 Base-Backbone interact. energy: -1.742 local terms energy: -178.050053 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.731 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -537.216892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216892 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -161.487 Base-Backbone interact. energy: -1.672 local terms energy: -163.869683 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -47.984 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -510.576343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.576343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576343 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.255 local terms energy: -165.267047 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -39.643 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -505.088468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.088468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088468 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.786 local terms energy: -159.547384 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -42.187 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -381.883077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.883077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.883077 (E_RNA) where: Base-Base interactions energy: -243.820 where: short stacking energy: -120.494 Base-Backbone interact. energy: 0.044 local terms energy: -138.107756 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -27.178 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -322.277115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.277115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.277115 (E_RNA) where: Base-Base interactions energy: -205.078 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.524 local terms energy: -116.674728 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -308.623007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.623007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623007 (E_RNA) where: Base-Base interactions energy: -207.250 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.454 local terms energy: -100.918595 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -14.244 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -306.830104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.830104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.830104 (E_RNA) where: Base-Base interactions energy: -174.974 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.934 local terms energy: -130.921841 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -20.512 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: 245 Temperature: 1.350000 Total energy: -216.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.440240 (E_RNA) where: Base-Base interactions energy: -104.064 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.916 local terms energy: -111.460363 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -3.683 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -552.429660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.429660 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.862 local terms energy: -187.577047 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.857 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -530.052521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.052521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052521 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.093 local terms energy: -180.249615 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -553.119363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.119363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119363 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.121 local terms energy: -174.237218 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -52.339 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: 246 Temperature: 1.050000 Total energy: -531.928248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.928248 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.425 local terms energy: -162.642787 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -45.059 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -523.232732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232732 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.891 local terms energy: -160.934864 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -44.992 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -376.852859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.852859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.852859 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.231 local terms energy: -144.360260 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -19.777 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -321.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.436924 (E_RNA) where: Base-Base interactions energy: -190.468 where: short stacking energy: -91.838 Base-Backbone interact. energy: -1.102 local terms energy: -129.867522 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -335.807530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.807530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.807530 (E_RNA) where: Base-Base interactions energy: -213.557 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.192 local terms energy: -122.058375 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -21.595 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -258.385175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.385175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.385175 (E_RNA) where: Base-Base interactions energy: -154.598 where: short stacking energy: -86.953 Base-Backbone interact. energy: 0.123 local terms energy: -103.909805 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -291.958352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.958352 (E_RNA) where: Base-Base interactions energy: -181.037 where: short stacking energy: -81.253 Base-Backbone interact. energy: 1.541 local terms energy: -112.462276 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -9.188 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -551.522206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522206 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.458 local terms energy: -188.761922 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -50.661 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -544.963626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963626 (E_RNA) where: Base-Base interactions energy: -365.904 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.717 local terms energy: -178.342944 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -522.722528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.722528 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.199 local terms energy: -182.346871 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.324 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -510.176910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176910 (E_RNA) where: Base-Base interactions energy: -347.193 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.112 local terms energy: -162.870999 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -486.673626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673626 (E_RNA) where: Base-Base interactions energy: -325.527 where: short stacking energy: -136.909 Base-Backbone interact. energy: -1.870 local terms energy: -159.277286 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -32.640 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -365.644899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.644899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644899 (E_RNA) where: Base-Base interactions energy: -229.786 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.540 local terms energy: -135.319542 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -339.079123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.079123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.079123 (E_RNA) where: Base-Base interactions energy: -215.832 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.215 local terms energy: -123.032267 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -298.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.733415 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.116 local terms energy: -132.351247 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -259.053786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.053786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.053786 (E_RNA) where: Base-Base interactions energy: -148.372 where: short stacking energy: -80.686 Base-Backbone interact. energy: 0.361 local terms energy: -111.042204 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -9.077 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: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -343.880860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.880860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880860 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.661 local terms energy: -119.614619 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -550.513788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.513788 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.546 local terms energy: -178.950825 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -561.258812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258812 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.362 local terms energy: -183.432177 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -532.356904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.356904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356904 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.745 local terms energy: -160.421177 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -504.185074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.185074 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.050 local terms energy: -185.351533 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -54.456 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -496.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905783 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -137.504 Base-Backbone interact. energy: 2.609 local terms energy: -164.397412 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -40.205 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -396.789447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.789447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.789447 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.067 local terms energy: -149.940760 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -354.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.266327 (E_RNA) where: Base-Base interactions energy: -220.655 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.308 local terms energy: -133.303594 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -325.109407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.109407 (E_RNA) where: Base-Base interactions energy: -193.771 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.226 local terms energy: -131.112701 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -15.686 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -329.189835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.189835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.189835 (E_RNA) where: Base-Base interactions energy: -198.994 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.872 local terms energy: -129.324416 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -251.031197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.031197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.031197 (E_RNA) where: Base-Base interactions energy: -140.572 where: short stacking energy: -85.728 Base-Backbone interact. energy: -0.605 local terms energy: -109.854475 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -8.171 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -556.624727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624727 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.562 local terms energy: -176.517105 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.512 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -548.998933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998933 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -167.766 Base-Backbone interact. energy: 0.394 local terms energy: -172.271917 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -524.325985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325985 (E_RNA) where: Base-Base interactions energy: -360.184 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.474 local terms energy: -163.667955 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -512.327173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.327173 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -140.214 Base-Backbone interact. energy: -1.025 local terms energy: -166.390617 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -498.604515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.604515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604515 (E_RNA) where: Base-Base interactions energy: -327.333 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.299 local terms energy: -170.972544 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -400.210556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.210556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.210556 (E_RNA) where: Base-Base interactions energy: -254.570 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.077 local terms energy: -145.563492 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -348.969443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.969443 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -104.973 Base-Backbone interact. energy: -0.610 local terms energy: -133.485554 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -329.803329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.803329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803329 (E_RNA) where: Base-Base interactions energy: -208.452 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.318 local terms energy: -121.033301 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -14.313 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -306.928422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.928422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.928422 (E_RNA) where: Base-Base interactions energy: -198.061 where: short stacking energy: -81.202 Base-Backbone interact. energy: 0.712 local terms energy: -109.579465 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -12.979 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: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -212.729817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.729817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.729817 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -64.018 Base-Backbone interact. energy: -0.599 local terms energy: -89.625908 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -3.610 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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -560.416766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416766 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.331 local terms energy: -175.568654 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.836 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -537.540336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540336 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.371 local terms energy: -174.933139 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -521.251436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251436 (E_RNA) where: Base-Base interactions energy: -347.885 where: short stacking energy: -150.412 Base-Backbone interact. energy: 0.501 local terms energy: -173.866876 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -524.734674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734674 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.248 local terms energy: -164.991815 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.716 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -491.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.832091 (E_RNA) where: Base-Base interactions energy: -321.925 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.056 local terms energy: -169.851038 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.622 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -356.292687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.292687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.292687 (E_RNA) where: Base-Base interactions energy: -212.166 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.654 local terms energy: -143.473170 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -344.077529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.077529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.077529 (E_RNA) where: Base-Base interactions energy: -205.610 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.618 local terms energy: -137.849862 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -319.202525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.202525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.202525 (E_RNA) where: Base-Base interactions energy: -199.787 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.509 local terms energy: -118.906760 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -13.394 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -319.606478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.606478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.606478 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.901 local terms energy: -122.961041 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -206.266971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.266971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266971 (E_RNA) where: Base-Base interactions energy: -97.658 where: short stacking energy: -62.173 Base-Backbone interact. energy: -1.080 local terms energy: -107.528454 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.243 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -558.903175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903175 (E_RNA) where: Base-Base interactions energy: -376.266 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.758 local terms energy: -181.879806 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -54.850 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -529.413405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.413405 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -166.730 Base-Backbone interact. energy: 0.108 local terms energy: -169.753449 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -519.959341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.959341 (E_RNA) where: Base-Base interactions energy: -343.737 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.301 local terms energy: -175.920902 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.106 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -487.885480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885480 (E_RNA) where: Base-Base interactions energy: -334.884 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.200 local terms energy: -152.800829 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -485.930899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.930899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.930899 (E_RNA) where: Base-Base interactions energy: -325.490 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.028 local terms energy: -160.412190 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -361.827919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.827919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.827919 (E_RNA) where: Base-Base interactions energy: -215.792 where: short stacking energy: -101.422 Base-Backbone interact. energy: -0.470 local terms energy: -145.566432 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.921 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -384.165692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.165692 (E_RNA) where: Base-Base interactions energy: -243.151 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.212 local terms energy: -140.802583 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -321.798605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.798605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.798605 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.243 local terms energy: -127.141674 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -345.676532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.676532 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.020 local terms energy: -127.027015 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -230.166167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.166167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.166167 (E_RNA) where: Base-Base interactions energy: -121.030 where: short stacking energy: -69.027 Base-Backbone interact. energy: 0.583 local terms energy: -109.719321 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -563.411747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411747 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.239 local terms energy: -179.029279 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -529.260966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.260966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.260966 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.052 local terms energy: -180.675885 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -55.132 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -522.146009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.146009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146009 (E_RNA) where: Base-Base interactions energy: -356.304 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.657 local terms energy: -165.185046 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -39.847 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -527.186155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186155 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.096 local terms energy: -174.948723 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -486.334443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334443 (E_RNA) where: Base-Base interactions energy: -320.492 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.202 local terms energy: -165.640980 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -360.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.015670 (E_RNA) where: Base-Base interactions energy: -220.305 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.714 local terms energy: -138.996250 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -390.982108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.982108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.982108 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.238 local terms energy: -136.831103 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -340.280712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.280712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.280712 (E_RNA) where: Base-Base interactions energy: -217.252 where: short stacking energy: -98.859 Base-Backbone interact. energy: 3.205 local terms energy: -126.233753 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.549 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: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -291.182141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.182141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.182141 (E_RNA) where: Base-Base interactions energy: -175.673 where: short stacking energy: -78.602 Base-Backbone interact. energy: -1.004 local terms energy: -114.505536 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -200.685567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.685567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.685567 (E_RNA) where: Base-Base interactions energy: -96.427 where: short stacking energy: -57.970 Base-Backbone interact. energy: -2.029 local terms energy: -102.229225 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -1.990 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -567.047426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047426 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.616 local terms energy: -186.561245 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -533.649789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.649789 (E_RNA) where: Base-Base interactions energy: -354.495 where: short stacking energy: -157.995 Base-Backbone interact. energy: -1.855 local terms energy: -177.299666 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.737 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -528.028663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028663 (E_RNA) where: Base-Base interactions energy: -344.676 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.544 local terms energy: -182.809477 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -517.875325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.875325 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -152.369 Base-Backbone interact. energy: 1.107 local terms energy: -176.929193 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -511.356794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356794 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.036 local terms energy: -160.894512 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -371.230774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.230774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.230774 (E_RNA) where: Base-Base interactions energy: -233.712 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.455 local terms energy: -137.063146 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -25.897 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -362.522984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.522984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.522984 (E_RNA) where: Base-Base interactions energy: -218.767 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.852 local terms energy: -142.904346 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -21.502 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -341.243169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.243169 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.105 local terms energy: -129.186409 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -343.650607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.650607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.650607 (E_RNA) where: Base-Base interactions energy: -219.623 where: short stacking energy: -98.208 Base-Backbone interact. energy: 1.026 local terms energy: -125.053037 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -199.858667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.858667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858667 (E_RNA) where: Base-Base interactions energy: -85.014 where: short stacking energy: -52.723 Base-Backbone interact. energy: -2.034 local terms energy: -112.811249 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -562.418943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418943 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.047 local terms energy: -187.311911 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -55.016 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -508.960425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.960425 (E_RNA) where: Base-Base interactions energy: -341.785 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.240 local terms energy: -166.935879 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -25.343 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -515.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818964 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.087 local terms energy: -174.123443 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.538 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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -490.836129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836129 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.048 local terms energy: -159.557549 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -40.625 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: 254 Temperature: 1.100000 Total energy: -503.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692151 (E_RNA) where: Base-Base interactions energy: -347.421 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.159 local terms energy: -156.112578 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -386.332543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.332543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.332543 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -120.258 Base-Backbone interact. energy: -1.234 local terms energy: -143.569745 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -352.320353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320353 (E_RNA) where: Base-Base interactions energy: -222.950 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.266 local terms energy: -129.105143 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -330.740421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740421 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.271 local terms energy: -127.000622 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -314.587358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.587358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.587358 (E_RNA) where: Base-Base interactions energy: -197.805 where: short stacking energy: -95.786 Base-Backbone interact. energy: -0.889 local terms energy: -115.893694 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -182.970046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.970046 (E_RNA) where: Base-Base interactions energy: -89.475 where: short stacking energy: -51.441 Base-Backbone interact. energy: -1.095 local terms energy: -92.399845 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -561.603255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603255 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.687 local terms energy: -186.464724 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -540.845995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.845995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845995 (E_RNA) where: Base-Base interactions energy: -358.558 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.680 local terms energy: -181.607587 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.250 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: 255 Temperature: 1.000000 Total energy: -531.054855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.054855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054855 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.458 local terms energy: -158.832537 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -46.511 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -496.890321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.890321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.890321 (E_RNA) where: Base-Base interactions energy: -326.301 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.150 local terms energy: -170.438829 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -508.506975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.506975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.506975 (E_RNA) where: Base-Base interactions energy: -338.217 where: short stacking energy: -151.500 Base-Backbone interact. energy: -1.032 local terms energy: -169.257144 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -44.441 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -353.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099401 (E_RNA) where: Base-Base interactions energy: -222.995 where: short stacking energy: -108.387 Base-Backbone interact. energy: 0.329 local terms energy: -130.433556 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -366.565701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.565701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.565701 (E_RNA) where: Base-Base interactions energy: -231.611 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.365 local terms energy: -134.589645 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.715 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -353.692066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.692066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692066 (E_RNA) where: Base-Base interactions energy: -223.373 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.371 local terms energy: -129.947464 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -26.021 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: 255 Temperature: 1.300000 Total energy: -340.951142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.951142 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -93.892 Base-Backbone interact. energy: -1.300 local terms energy: -124.593237 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.443 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -175.174461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.174461 (E_RNA) where: Base-Base interactions energy: -82.072 where: short stacking energy: -41.038 Base-Backbone interact. energy: -0.593 local terms energy: -92.509801 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: 5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -566.822581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822581 (E_RNA) where: Base-Base interactions energy: -386.083 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.053 local terms energy: -180.686005 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -51.271 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -543.656471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656471 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.925 local terms energy: -173.015434 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -537.859200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.859200 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.697 local terms energy: -183.345210 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -504.807143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.807143 (E_RNA) where: Base-Base interactions energy: -334.081 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.289 local terms energy: -170.437319 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -51.660 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -515.456129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456129 (E_RNA) where: Base-Base interactions energy: -346.784 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.723 local terms energy: -167.949502 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -377.239539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.239539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.239539 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.108 local terms energy: -135.220939 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -356.381762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.381762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.381762 (E_RNA) where: Base-Base interactions energy: -237.803 where: short stacking energy: -121.759 Base-Backbone interact. energy: -0.197 local terms energy: -118.381448 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -335.223954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.223954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.223954 (E_RNA) where: Base-Base interactions energy: -204.729 where: short stacking energy: -99.566 Base-Backbone interact. energy: -0.232 local terms energy: -130.262805 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -23.011 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -327.351361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.351361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.351361 (E_RNA) where: Base-Base interactions energy: -204.283 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.042 local terms energy: -123.027181 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -169.259603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.259603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.259603 (E_RNA) where: Base-Base interactions energy: -77.914 where: short stacking energy: -51.258 Base-Backbone interact. energy: -0.137 local terms energy: -91.208123 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: 6.124 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: 257 Temperature: 0.900000 Total energy: -551.598288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598288 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.227 local terms energy: -177.401818 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -550.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.101925 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.708 local terms energy: -176.420735 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -46.889 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -533.172607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172607 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.301 local terms energy: -188.692763 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -52.146 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -505.567537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.567537 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.601 local terms energy: -157.602705 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -41.337 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -492.730305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.730305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.730305 (E_RNA) where: Base-Base interactions energy: -330.197 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.122 local terms energy: -162.411545 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -381.480588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480588 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.447 local terms energy: -146.361903 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -388.090924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.090924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090924 (E_RNA) where: Base-Base interactions energy: -247.678 where: short stacking energy: -94.101 Base-Backbone interact. energy: -1.065 local terms energy: -139.347984 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -351.744644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.744644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.744644 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -93.049 Base-Backbone interact. energy: 0.087 local terms energy: -137.864986 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -302.229461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.229461 (E_RNA) where: Base-Base interactions energy: -176.771 where: short stacking energy: -77.901 Base-Backbone interact. energy: 0.454 local terms energy: -125.912055 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -167.697348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.697348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.697348 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -59.831 Base-Backbone interact. energy: 0.125 local terms energy: -105.273801 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -3.706 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: 258 Temperature: 0.900000 Total energy: -560.145054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145054 (E_RNA) where: Base-Base interactions energy: -370.936 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.531 local terms energy: -189.739912 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -53.811 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -555.553392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553392 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.278 local terms energy: -171.058318 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -528.345893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.345893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345893 (E_RNA) where: Base-Base interactions energy: -355.871 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.256 local terms energy: -172.218605 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -50.650 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: 258 Temperature: 1.050000 Total energy: -524.082082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.082082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.082082 (E_RNA) where: Base-Base interactions energy: -354.782 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.694 local terms energy: -168.606241 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.716 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -498.281777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281777 (E_RNA) where: Base-Base interactions energy: -333.681 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.014 local terms energy: -164.586168 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -375.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.157050 (E_RNA) where: Base-Base interactions energy: -243.309 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.507 local terms energy: -131.340663 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -366.128541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.128541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.128541 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.157 local terms energy: -129.216054 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -333.987677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.987677 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.881 local terms energy: -124.087893 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -14.683 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -332.558934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.558934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.558934 (E_RNA) where: Base-Base interactions energy: -206.194 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.480 local terms energy: -125.885102 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -152.941362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.941362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.941362 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -51.108 Base-Backbone interact. energy: -0.769 local terms energy: -88.173989 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: 5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -566.249553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249553 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.980 local terms energy: -180.181121 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.659 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -546.364516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364516 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.501 local terms energy: -182.884350 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -529.222933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.222933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222933 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.253 local terms energy: -175.847903 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -513.048278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.048278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.048278 (E_RNA) where: Base-Base interactions energy: -344.781 where: short stacking energy: -160.871 Base-Backbone interact. energy: -1.386 local terms energy: -166.880947 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -507.158710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.158710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158710 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.451 local terms energy: -162.529530 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -367.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.081318 (E_RNA) where: Base-Base interactions energy: -234.373 where: short stacking energy: -111.276 Base-Backbone interact. energy: 0.201 local terms energy: -132.909281 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -364.177920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177920 (E_RNA) where: Base-Base interactions energy: -225.613 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.377 local terms energy: -138.187475 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -32.039 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: 259 Temperature: 1.250000 Total energy: -347.995138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.995138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.995138 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.583 local terms energy: -131.456196 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -332.352868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.352868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.352868 (E_RNA) where: Base-Base interactions energy: -216.171 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.634 local terms energy: -115.548567 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -145.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.586932 (E_RNA) where: Base-Base interactions energy: -48.926 where: short stacking energy: -34.178 Base-Backbone interact. energy: -1.038 local terms energy: -95.622845 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: 10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -561.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647610 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.548 local terms energy: -181.793675 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -549.902652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.902652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902652 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.103 local terms energy: -173.163501 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -525.654231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.654231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654231 (E_RNA) where: Base-Base interactions energy: -346.504 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.061 local terms energy: -179.090154 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -51.146 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: 260 Temperature: 1.050000 Total energy: -513.703448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.703448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.703448 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -157.175 Base-Backbone interact. energy: 1.198 local terms energy: -176.692685 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -522.039047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.039047 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.049 local terms energy: -166.690819 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -396.508319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508319 (E_RNA) where: Base-Base interactions energy: -258.658 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.918 local terms energy: -136.932298 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -24.727 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -360.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.117327 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.633 local terms energy: -126.605369 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -339.185065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.185065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.185065 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.367 local terms energy: -118.853047 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -26.804 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: 260 Temperature: 1.300000 Total energy: -320.819727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.819727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819727 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -86.234 Base-Backbone interact. energy: 0.512 local terms energy: -109.418030 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -14.883 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -145.020174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.020174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.020174 (E_RNA) where: Base-Base interactions energy: -63.241 where: short stacking energy: -38.875 Base-Backbone interact. energy: 2.788 local terms energy: -84.567179 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -554.913876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913876 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.594 local terms energy: -175.601431 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -537.035665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035665 (E_RNA) where: Base-Base interactions energy: -352.780 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.722 local terms energy: -183.533657 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -525.421173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.421173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421173 (E_RNA) where: Base-Base interactions energy: -346.333 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.006 local terms energy: -179.081569 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -523.264046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264046 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.538 local terms energy: -181.135545 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -53.613 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -516.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794746 (E_RNA) where: Base-Base interactions energy: -352.181 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.862 local terms energy: -163.752244 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -385.700043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.700043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.700043 (E_RNA) where: Base-Base interactions energy: -237.808 where: short stacking energy: -121.938 Base-Backbone interact. energy: -0.338 local terms energy: -147.553808 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -359.741014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.741014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.741014 (E_RNA) where: Base-Base interactions energy: -237.790 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.387 local terms energy: -121.564187 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -359.389906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.389906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389906 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -113.159 Base-Backbone interact. energy: 0.887 local terms energy: -132.653853 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -23.054 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -320.815666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.815666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815666 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.230 local terms energy: -120.744086 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -152.290837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.290837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.290837 (E_RNA) where: Base-Base interactions energy: -49.862 where: short stacking energy: -49.624 Base-Backbone interact. energy: 4.354 local terms energy: -106.783250 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -573.124189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124189 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.064 local terms energy: -181.987645 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.904 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -545.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338638 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.117 local terms energy: -176.704633 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.793 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -517.864188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864188 (E_RNA) where: Base-Base interactions energy: -342.247 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.114 local terms energy: -175.503788 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -517.764053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.764053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764053 (E_RNA) where: Base-Base interactions energy: -328.283 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.157 local terms energy: -189.324364 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -520.547498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547498 (E_RNA) where: Base-Base interactions energy: -361.830 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.403 local terms energy: -158.314714 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -369.983773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.983773 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -102.163 Base-Backbone interact. energy: 0.667 local terms energy: -145.914317 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -383.446520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.446520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446520 (E_RNA) where: Base-Base interactions energy: -259.831 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.185 local terms energy: -123.431049 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -339.742700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.742700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742700 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.316 local terms energy: -124.274284 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -349.579591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.579591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.579591 (E_RNA) where: Base-Base interactions energy: -215.332 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.803 local terms energy: -133.445042 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -154.438294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.438294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.438294 (E_RNA) where: Base-Base interactions energy: -62.174 where: short stacking energy: -47.148 Base-Backbone interact. energy: -1.184 local terms energy: -91.080509 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -10.632 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -564.273105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273105 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.006 local terms energy: -191.530001 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -52.290 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: 263 Temperature: 0.950000 Total energy: -525.867147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.867147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867147 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.104 local terms energy: -173.001014 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -45.162 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -529.778196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778196 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.117 local terms energy: -182.308523 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -53.794 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -550.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486258 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.018 local terms energy: -167.273058 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -505.636028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636028 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.171 local terms energy: -160.553803 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -342.496965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.496965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.496965 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -86.927 Base-Backbone interact. energy: -0.708 local terms energy: -121.524589 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -356.667908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.667908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.667908 (E_RNA) where: Base-Base interactions energy: -218.584 where: short stacking energy: -111.216 Base-Backbone interact. energy: -1.112 local terms energy: -136.971668 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -351.686771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.686771 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -105.599 Base-Backbone interact. energy: 1.620 local terms energy: -136.914760 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -19.544 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -297.553928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.553928 (E_RNA) where: Base-Base interactions energy: -186.597 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.684 local terms energy: -110.272984 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -181.215571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.215571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.215571 (E_RNA) where: Base-Base interactions energy: -79.925 where: short stacking energy: -45.091 Base-Backbone interact. energy: -2.782 local terms energy: -98.509122 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -566.865338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865338 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.011 local terms energy: -190.927323 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -530.622391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.622391 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.007 local terms energy: -164.359040 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -49.819 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -541.217688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217688 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -168.690 Base-Backbone interact. energy: 0.070 local terms energy: -176.154265 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -47.596 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -514.145024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.145024 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.082 local terms energy: -171.524405 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -481.155199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.155199 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -129.275 Base-Backbone interact. energy: -1.101 local terms energy: -159.841116 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -42.687 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: 264 Temperature: 1.150000 Total energy: -363.613902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.613902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.613902 (E_RNA) where: Base-Base interactions energy: -242.371 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.365 local terms energy: -120.877806 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -352.061130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.061130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.061130 (E_RNA) where: Base-Base interactions energy: -227.034 where: short stacking energy: -108.375 Base-Backbone interact. energy: 0.120 local terms energy: -125.146944 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -338.924384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924384 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.569 local terms energy: -117.051557 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -338.691161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.691161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.691161 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.516 local terms energy: -119.356412 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -178.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892004 (E_RNA) where: Base-Base interactions energy: -103.029 where: short stacking energy: -45.695 Base-Backbone interact. energy: 0.998 local terms energy: -76.861308 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.540 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -561.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.512010 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.306 local terms energy: -180.414622 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -560.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058258 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -173.003 Base-Backbone interact. energy: 0.728 local terms energy: -181.207473 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.349 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -543.625276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625276 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.067 local terms energy: -168.730616 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -48.676 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -512.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704938 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.098 local terms energy: -163.714016 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -50.763 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -488.370000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370000 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.035 local terms energy: -166.766093 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.307 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -371.567628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.567628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.567628 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.368 local terms energy: -127.329790 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -350.969868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.969868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.969868 (E_RNA) where: Base-Base interactions energy: -217.598 where: short stacking energy: -106.727 Base-Backbone interact. energy: -1.610 local terms energy: -131.762403 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -342.405572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.405572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.405572 (E_RNA) where: Base-Base interactions energy: -226.511 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.232 local terms energy: -115.663288 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -319.738341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738341 (E_RNA) where: Base-Base interactions energy: -196.185 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.266 local terms energy: -123.287370 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -186.915985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.915985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.915985 (E_RNA) where: Base-Base interactions energy: -92.387 where: short stacking energy: -57.021 Base-Backbone interact. energy: 2.047 local terms energy: -96.575281 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -553.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387611 (E_RNA) where: Base-Base interactions energy: -376.621 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.555 local terms energy: -176.210761 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -544.774362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774362 (E_RNA) where: Base-Base interactions energy: -366.796 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.168 local terms energy: -177.810053 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -46.614 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -545.341562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341562 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.156 local terms energy: -175.490317 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.241 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -513.811251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811251 (E_RNA) where: Base-Base interactions energy: -339.931 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.024 local terms energy: -173.856432 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.880 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -490.745744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.745744 (E_RNA) where: Base-Base interactions energy: -328.388 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.021 local terms energy: -162.336228 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -369.920312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.920312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.920312 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -121.483 Base-Backbone interact. energy: 0.424 local terms energy: -133.589394 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.950 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -377.781051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.781051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.781051 (E_RNA) where: Base-Base interactions energy: -235.912 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.668 local terms energy: -141.201051 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -26.032 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -335.085315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.085315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085315 (E_RNA) where: Base-Base interactions energy: -216.002 where: short stacking energy: -96.505 Base-Backbone interact. energy: -2.095 local terms energy: -116.988137 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -313.006008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.006008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.006008 (E_RNA) where: Base-Base interactions energy: -189.418 where: short stacking energy: -88.687 Base-Backbone interact. energy: 1.122 local terms energy: -124.709909 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -148.391388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.391388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.391388 (E_RNA) where: Base-Base interactions energy: -51.294 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.543 local terms energy: -96.554909 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -18.637 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -571.818958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818958 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.025 local terms energy: -185.986924 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.880 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -552.016796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016796 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.034 local terms energy: -181.443676 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -541.486779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.486779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.486779 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.108 local terms energy: -169.656752 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -53.260 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: 267 Temperature: 1.050000 Total energy: -520.341439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.341439 (E_RNA) where: Base-Base interactions energy: -352.657 where: short stacking energy: -161.918 Base-Backbone interact. energy: 0.955 local terms energy: -168.639037 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -476.534645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.534645 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.628 local terms energy: -164.943216 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -371.252619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.252619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.252619 (E_RNA) where: Base-Base interactions energy: -229.645 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.869 local terms energy: -140.738718 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -356.625481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.625481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.625481 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.438 local terms energy: -139.187536 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -23.144 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -370.051528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051528 (E_RNA) where: Base-Base interactions energy: -232.909 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.200 local terms energy: -136.942920 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -306.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.060593 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.992 local terms energy: -127.432929 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -151.690953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.690953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.690953 (E_RNA) where: Base-Base interactions energy: -61.926 where: short stacking energy: -52.702 Base-Backbone interact. energy: 0.624 local terms energy: -90.388969 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -572.838644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.838644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838644 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -176.665 Base-Backbone interact. energy: -0.005 local terms energy: -188.991656 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -551.420220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420220 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.054 local terms energy: -171.485221 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -53.572 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -524.928821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928821 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.167 local terms energy: -159.405872 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -45.652 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -520.864045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864045 (E_RNA) where: Base-Base interactions energy: -341.305 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.160 local terms energy: -179.399907 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -46.267 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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -490.986957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.986957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.986957 (E_RNA) where: Base-Base interactions energy: -335.441 where: short stacking energy: -149.026 Base-Backbone interact. energy: 2.399 local terms energy: -157.944860 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -41.789 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -378.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.086298 (E_RNA) where: Base-Base interactions energy: -224.666 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.246 local terms energy: -153.174408 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -361.251085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.251085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251085 (E_RNA) where: Base-Base interactions energy: -215.870 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.323 local terms energy: -145.058182 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -10.004 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -338.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973511 (E_RNA) where: Base-Base interactions energy: -204.439 where: short stacking energy: -96.278 Base-Backbone interact. energy: -0.326 local terms energy: -134.207861 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -330.076640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.076640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076640 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -109.142 Base-Backbone interact. energy: -0.602 local terms energy: -115.628889 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -9.037 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -145.402716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.402716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.402716 (E_RNA) where: Base-Base interactions energy: -43.347 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.555 local terms energy: -101.501060 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -560.503030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.503030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503030 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.331 local terms energy: -184.151382 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.691 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: 269 Temperature: 0.950000 Total energy: -543.615798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615798 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.014 local terms energy: -180.343864 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -529.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205419 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -151.691 Base-Backbone interact. energy: 0.316 local terms energy: -171.252080 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -509.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371545 (E_RNA) where: Base-Base interactions energy: -339.890 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.270 local terms energy: -169.211204 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -503.104960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.104960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104960 (E_RNA) where: Base-Base interactions energy: -328.036 where: short stacking energy: -160.211 Base-Backbone interact. energy: -1.938 local terms energy: -173.130289 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -377.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.523543 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -105.790 Base-Backbone interact. energy: -1.667 local terms energy: -146.531780 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -24.997 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -379.414237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.414237 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -114.321 Base-Backbone interact. energy: 0.903 local terms energy: -142.161577 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -352.194280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194280 (E_RNA) where: Base-Base interactions energy: -214.311 where: short stacking energy: -106.871 Base-Backbone interact. energy: 0.160 local terms energy: -138.043995 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -314.883573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883573 (E_RNA) where: Base-Base interactions energy: -205.038 where: short stacking energy: -92.597 Base-Backbone interact. energy: 2.720 local terms energy: -112.566058 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -160.397967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.397967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.397967 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -51.817 Base-Backbone interact. energy: 3.666 local terms energy: -110.468494 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -549.018771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018771 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -165.358 Base-Backbone interact. energy: 0.236 local terms energy: -171.983529 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -43.670 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: 270 Temperature: 0.950000 Total energy: -568.420899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420899 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.168 local terms energy: -174.034510 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.168 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -522.452776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.452776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452776 (E_RNA) where: Base-Base interactions energy: -345.307 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.193 local terms energy: -176.952795 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -493.752910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752910 (E_RNA) where: Base-Base interactions energy: -325.835 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.113 local terms energy: -167.805151 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -513.152947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.152947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152947 (E_RNA) where: Base-Base interactions energy: -347.339 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.069 local terms energy: -165.744887 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.431 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -387.416472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416472 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -118.547 Base-Backbone interact. energy: -0.289 local terms energy: -155.777415 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -33.503 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -330.003511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.003511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.003511 (E_RNA) where: Base-Base interactions energy: -212.392 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.838 local terms energy: -116.773516 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -349.362062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.362062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.362062 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.094 local terms energy: -116.658778 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -315.197541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.197541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.197541 (E_RNA) where: Base-Base interactions energy: -187.635 where: short stacking energy: -75.375 Base-Backbone interact. energy: -0.088 local terms energy: -127.474276 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -160.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.288944 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.636 local terms energy: -100.375859 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -555.293980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293980 (E_RNA) where: Base-Base interactions energy: -371.954 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.477 local terms energy: -182.863268 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -552.585888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.585888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.585888 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.081 local terms energy: -173.767106 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -524.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.955987 (E_RNA) where: Base-Base interactions energy: -340.854 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.091 local terms energy: -184.010308 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -484.773091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.773091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.773091 (E_RNA) where: Base-Base interactions energy: -313.088 where: short stacking energy: -153.840 Base-Backbone interact. energy: 0.277 local terms energy: -171.962200 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -504.933411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933411 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.105 local terms energy: -165.944473 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -370.125224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125224 (E_RNA) where: Base-Base interactions energy: -232.277 where: short stacking energy: -110.405 Base-Backbone interact. energy: 0.323 local terms energy: -138.171129 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -355.788421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.788421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.788421 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.156 local terms energy: -144.339337 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -328.565005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.565005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.565005 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.128 local terms energy: -133.010105 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -311.807857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.807857 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -93.303 Base-Backbone interact. energy: 0.129 local terms energy: -111.265778 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -156.757900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.757900 (E_RNA) where: Base-Base interactions energy: -48.934 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.298 local terms energy: -107.525087 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: 7.165 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: 272 Temperature: 0.900000 Total energy: -561.708206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708206 (E_RNA) where: Base-Base interactions energy: -373.564 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.131 local terms energy: -188.012536 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -53.591 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: 272 Temperature: 0.950000 Total energy: -532.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.813395 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.239 local terms energy: -164.196123 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.892 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -521.266034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.266034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266034 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -164.031 Base-Backbone interact. energy: 0.073 local terms energy: -176.115772 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.272 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -520.107963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.107963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.107963 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.013 local terms energy: -168.039277 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -52.069 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -509.445687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445687 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.242 local terms energy: -171.216454 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -48.849 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: 272 Temperature: 1.150000 Total energy: -367.967669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.967669 (E_RNA) where: Base-Base interactions energy: -233.633 where: short stacking energy: -112.127 Base-Backbone interact. energy: 1.502 local terms energy: -135.836288 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -19.198 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: 272 Temperature: 1.200000 Total energy: -352.443981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.443981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443981 (E_RNA) where: Base-Base interactions energy: -210.629 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.360 local terms energy: -141.454999 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.628 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -376.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185953 (E_RNA) where: Base-Base interactions energy: -240.268 where: short stacking energy: -110.241 Base-Backbone interact. energy: 0.096 local terms energy: -136.013680 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -16.910 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -330.261460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.261460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.261460 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -104.845 Base-Backbone interact. energy: -1.108 local terms energy: -114.696822 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -149.531968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.531968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.531968 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.362 local terms energy: -93.037033 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -558.726078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726078 (E_RNA) where: Base-Base interactions energy: -376.159 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.649 local terms energy: -181.918236 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -535.210424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.210424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210424 (E_RNA) where: Base-Base interactions energy: -358.079 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.456 local terms energy: -176.675232 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -523.620090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620090 (E_RNA) where: Base-Base interactions energy: -363.915 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.044 local terms energy: -159.661547 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -529.372851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.372851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372851 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.085 local terms energy: -166.616028 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -47.014 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -470.227062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.227062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.227062 (E_RNA) where: Base-Base interactions energy: -314.757 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.232 local terms energy: -155.237543 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -371.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.831784 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.641 local terms energy: -128.331400 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -22.360 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -373.155671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.155671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.155671 (E_RNA) where: Base-Base interactions energy: -224.193 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.214 local terms energy: -148.748389 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -29.193 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -315.825897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.825897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.825897 (E_RNA) where: Base-Base interactions energy: -186.640 where: short stacking energy: -87.488 Base-Backbone interact. energy: -0.127 local terms energy: -129.059012 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -365.773743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.773743 (E_RNA) where: Base-Base interactions energy: -234.612 where: short stacking energy: -107.888 Base-Backbone interact. energy: -0.081 local terms energy: -131.080796 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -27.139 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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -143.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.923636 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -41.731 Base-Backbone interact. energy: 1.209 local terms energy: -97.533483 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: 4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -556.379126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379126 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.193 local terms energy: -178.214217 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -48.611 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -531.323826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323826 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.015 local terms energy: -179.802490 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.314 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -523.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.783710 (E_RNA) where: Base-Base interactions energy: -360.099 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.138 local terms energy: -163.546347 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -523.199528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199528 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.089 local terms energy: -177.469874 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -497.252801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.252801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.252801 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.129 local terms energy: -149.929638 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -368.005399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.005399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005399 (E_RNA) where: Base-Base interactions energy: -222.946 where: short stacking energy: -112.520 Base-Backbone interact. energy: 0.342 local terms energy: -145.400662 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -22.425 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -370.640136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.640136 (E_RNA) where: Base-Base interactions energy: -235.222 where: short stacking energy: -90.527 Base-Backbone interact. energy: 2.324 local terms energy: -137.742457 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -329.748817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748817 (E_RNA) where: Base-Base interactions energy: -201.674 where: short stacking energy: -102.340 Base-Backbone interact. energy: 0.426 local terms energy: -128.500369 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -325.306909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.306909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.306909 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.802 local terms energy: -127.699101 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -157.699225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.699225 (E_RNA) where: Base-Base interactions energy: -60.407 where: short stacking energy: -57.441 Base-Backbone interact. energy: -0.440 local terms energy: -96.851961 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -556.955482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955482 (E_RNA) where: Base-Base interactions energy: -372.095 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.310 local terms energy: -184.550657 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -47.383 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -538.756584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756584 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.244 local terms energy: -188.815001 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -523.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.297479 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.482 local terms energy: -166.495551 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -506.375498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.375498 (E_RNA) where: Base-Base interactions energy: -341.833 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.243 local terms energy: -164.300008 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -509.122428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122428 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -136.978 Base-Backbone interact. energy: -1.680 local terms energy: -151.938219 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -381.911854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.911854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.911854 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -121.930 Base-Backbone interact. energy: -1.500 local terms energy: -138.985156 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -350.767275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.767275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.767275 (E_RNA) where: Base-Base interactions energy: -230.431 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.384 local terms energy: -119.952454 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -329.483667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.483667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.483667 (E_RNA) where: Base-Base interactions energy: -197.752 where: short stacking energy: -98.486 Base-Backbone interact. energy: -1.375 local terms energy: -130.356660 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -320.821494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.821494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.821494 (E_RNA) where: Base-Base interactions energy: -206.306 where: short stacking energy: -84.257 Base-Backbone interact. energy: 0.104 local terms energy: -114.619873 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -160.208831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.208831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.208831 (E_RNA) where: Base-Base interactions energy: -61.116 where: short stacking energy: -50.687 Base-Backbone interact. energy: 1.481 local terms energy: -100.573751 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -564.044648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044648 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -168.033 Base-Backbone interact. energy: 0.090 local terms energy: -181.089261 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -536.279632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279632 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.063 local terms energy: -189.700354 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -523.880761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880761 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.049 local terms energy: -159.777995 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -502.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.536944 (E_RNA) where: Base-Base interactions energy: -352.273 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.334 local terms energy: -149.929923 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.482 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -507.985338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985338 (E_RNA) where: Base-Base interactions energy: -341.290 where: short stacking energy: -142.888 Base-Backbone interact. energy: -0.220 local terms energy: -166.474629 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -386.713736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713736 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.810 local terms energy: -132.980453 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -17.580 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -369.001813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.001813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.001813 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.787 local terms energy: -148.731798 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.018 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -337.615179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.615179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.615179 (E_RNA) where: Base-Base interactions energy: -218.190 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.860 local terms energy: -118.565335 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -309.007931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.007931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.007931 (E_RNA) where: Base-Base interactions energy: -190.008 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.856 local terms energy: -118.143383 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -13.373 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -153.985406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.985406 (E_RNA) where: Base-Base interactions energy: -48.142 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.419 local terms energy: -105.424324 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -1.674 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -552.318937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318937 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.078 local terms energy: -184.031785 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -45.353 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -540.954491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.954491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954491 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.407 local terms energy: -175.057162 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -47.264 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -524.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426595 (E_RNA) where: Base-Base interactions energy: -337.930 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.023 local terms energy: -186.473833 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -54.843 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -492.857728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857728 (E_RNA) where: Base-Base interactions energy: -326.794 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.629 local terms energy: -165.435050 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -495.024739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.024739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.024739 (E_RNA) where: Base-Base interactions energy: -325.510 where: short stacking energy: -154.537 Base-Backbone interact. energy: 0.812 local terms energy: -170.326813 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -389.372802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.372802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.372802 (E_RNA) where: Base-Base interactions energy: -247.035 where: short stacking energy: -123.382 Base-Backbone interact. energy: -1.010 local terms energy: -141.327791 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -351.478862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.478862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.478862 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.900 local terms energy: -124.168573 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -338.273417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.273417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.273417 (E_RNA) where: Base-Base interactions energy: -219.331 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.869 local terms energy: -118.072809 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -16.161 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -312.703243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.703243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.703243 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -85.185 Base-Backbone interact. energy: -1.029 local terms energy: -109.204415 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -161.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.453460 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.292 local terms energy: -114.089218 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.117 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -548.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248005 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.068 local terms energy: -174.447394 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -536.759554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.759554 (E_RNA) where: Base-Base interactions energy: -353.217 where: short stacking energy: -154.707 Base-Backbone interact. energy: 0.659 local terms energy: -184.200971 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -515.376443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376443 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -147.885 Base-Backbone interact. energy: 2.011 local terms energy: -170.091426 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -472.875944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.875944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.875944 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -152.857 Base-Backbone interact. energy: 0.671 local terms energy: -164.345610 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -473.037412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.037412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.037412 (E_RNA) where: Base-Base interactions energy: -333.700 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.866 local terms energy: -138.470829 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -365.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502240 (E_RNA) where: Base-Base interactions energy: -229.734 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.008 local terms energy: -135.759439 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -357.383189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.383189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.383189 (E_RNA) where: Base-Base interactions energy: -214.543 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.747 local terms energy: -142.093476 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -335.457772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.457772 (E_RNA) where: Base-Base interactions energy: -214.228 where: short stacking energy: -99.645 Base-Backbone interact. energy: 0.876 local terms energy: -122.105779 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -344.967149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.967149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.967149 (E_RNA) where: Base-Base interactions energy: -217.512 where: short stacking energy: -89.963 Base-Backbone interact. energy: -2.285 local terms energy: -125.170113 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -15.320 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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -158.353287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.353287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.353287 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.329 local terms energy: -85.480589 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -554.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284814 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.676 local terms energy: -176.779827 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -534.133595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.133595 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.351 local terms energy: -165.573761 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -51.246 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -539.740560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740560 (E_RNA) where: Base-Base interactions energy: -362.578 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.536 local terms energy: -176.627191 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -500.608965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.608965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.608965 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.846 local terms energy: -158.350022 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -43.354 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -472.091173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091173 (E_RNA) where: Base-Base interactions energy: -307.561 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.600 local terms energy: -163.929448 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -41.717 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -358.673078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.673078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.673078 (E_RNA) where: Base-Base interactions energy: -223.528 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.267 local terms energy: -134.877746 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -356.741851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.741851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.741851 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -107.366 Base-Backbone interact. energy: -1.253 local terms energy: -128.471734 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -357.052615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.052615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.052615 (E_RNA) where: Base-Base interactions energy: -226.041 where: short stacking energy: -101.643 Base-Backbone interact. energy: -0.248 local terms energy: -130.763869 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -320.380939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.380939 (E_RNA) where: Base-Base interactions energy: -213.000 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.629 local terms energy: -106.751481 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -164.810099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.810099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.810099 (E_RNA) where: Base-Base interactions energy: -60.531 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.439 local terms energy: -103.840714 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -563.320856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320856 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -180.734 Base-Backbone interact. energy: -0.135 local terms energy: -172.484645 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -546.087505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087505 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.284 local terms energy: -168.142691 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -46.194 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -535.151886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.151886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151886 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.472 local terms energy: -177.077004 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -51.451 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -507.895014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.895014 (E_RNA) where: Base-Base interactions energy: -350.774 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.315 local terms energy: -156.806203 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -33.438 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -472.597190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.597190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597190 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.340 local terms energy: -162.225974 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -387.227865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.227865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.227865 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -121.994 Base-Backbone interact. energy: 1.257 local terms energy: -149.357216 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -370.483343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.483343 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.572 local terms energy: -136.075580 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -363.139106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.139106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.139106 (E_RNA) where: Base-Base interactions energy: -231.168 where: short stacking energy: -104.481 Base-Backbone interact. energy: 2.776 local terms energy: -134.746745 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.801 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -301.006618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.006618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.006618 (E_RNA) where: Base-Base interactions energy: -190.447 where: short stacking energy: -92.477 Base-Backbone interact. energy: 0.085 local terms energy: -110.644107 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -12.445 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -155.684721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.684721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.684721 (E_RNA) where: Base-Base interactions energy: -38.029 where: short stacking energy: -34.623 Base-Backbone interact. energy: 0.107 local terms energy: -117.762399 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -26.378 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -548.491704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491704 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -162.866 Base-Backbone interact. energy: 0.032 local terms energy: -172.106345 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -47.239 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -539.854515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854515 (E_RNA) where: Base-Base interactions energy: -357.012 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.059 local terms energy: -182.783551 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.385 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -529.765320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765320 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.790 local terms energy: -178.395697 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -515.324822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.324822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.324822 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.417 local terms energy: -159.843317 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -41.472 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -442.750829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.750829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.750829 (E_RNA) where: Base-Base interactions energy: -284.956 where: short stacking energy: -125.307 Base-Backbone interact. energy: -0.200 local terms energy: -157.594667 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -35.269 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -359.598948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.598948 (E_RNA) where: Base-Base interactions energy: -227.152 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.434 local terms energy: -132.013375 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -364.621741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.621741 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -110.761 Base-Backbone interact. energy: 0.992 local terms energy: -148.688642 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.927 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -321.915973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.915973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.915973 (E_RNA) where: Base-Base interactions energy: -213.296 where: short stacking energy: -99.787 Base-Backbone interact. energy: 0.382 local terms energy: -109.002117 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -18.691 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -317.885986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.885986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885986 (E_RNA) where: Base-Base interactions energy: -202.309 where: short stacking energy: -89.895 Base-Backbone interact. energy: -1.055 local terms energy: -114.522335 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -148.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.652435 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.658 local terms energy: -108.013762 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -560.803960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803960 (E_RNA) where: Base-Base interactions energy: -373.706 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.182 local terms energy: -186.916289 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -53.447 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -552.807050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807050 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.541 local terms energy: -166.136519 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -45.665 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -532.223905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.223905 (E_RNA) where: Base-Base interactions energy: -348.301 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.507 local terms energy: -183.415572 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -531.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273168 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -145.566 Base-Backbone interact. energy: -1.205 local terms energy: -172.864979 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -413.391665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.391665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.391665 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.157 local terms energy: -146.553226 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -39.610 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -392.035193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.035193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.035193 (E_RNA) where: Base-Base interactions energy: -246.083 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.113 local terms energy: -145.839295 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -343.241710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.241710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.241710 (E_RNA) where: Base-Base interactions energy: -212.990 where: short stacking energy: -95.755 Base-Backbone interact. energy: -0.264 local terms energy: -129.987623 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -17.033 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -344.204284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.204284 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.434 local terms energy: -132.784620 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -16.713 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -319.169423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.169423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.169423 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -106.114 Base-Backbone interact. energy: 2.378 local terms energy: -114.395896 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -155.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.215986 (E_RNA) where: Base-Base interactions energy: -71.777 where: short stacking energy: -37.745 Base-Backbone interact. energy: -0.748 local terms energy: -82.690968 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: 8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -568.673141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.673141 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.064 local terms energy: -182.358071 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -539.642784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.642784 (E_RNA) where: Base-Base interactions energy: -359.551 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.538 local terms energy: -179.554194 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -551.947612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947612 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.692 local terms energy: -184.348822 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -51.933 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -546.260580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260580 (E_RNA) where: Base-Base interactions energy: -362.988 where: short stacking energy: -160.942 Base-Backbone interact. energy: 0.223 local terms energy: -183.495289 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -54.780 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -425.483128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.483128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.483128 (E_RNA) where: Base-Base interactions energy: -272.198 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.174 local terms energy: -153.111272 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -35.664 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -362.675583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.675583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.675583 (E_RNA) where: Base-Base interactions energy: -233.581 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.500 local terms energy: -128.594058 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -341.305157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.305157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.305157 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.097 local terms energy: -129.152296 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -343.300122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.300122 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -102.647 Base-Backbone interact. energy: 1.954 local terms energy: -123.898620 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -335.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.770038 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.101 local terms energy: -129.232355 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -27.884 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -144.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.892780 (E_RNA) where: Base-Base interactions energy: -39.167 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.990 local terms energy: -104.735943 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -559.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556025 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -165.820 Base-Backbone interact. energy: -1.567 local terms energy: -176.978961 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -46.456 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -557.511924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511924 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.721 local terms energy: -179.515006 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -55.695 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -543.086798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.086798 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.363 local terms energy: -169.036238 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.858 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -524.245097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.245097 (E_RNA) where: Base-Base interactions energy: -358.590 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.903 local terms energy: -164.752534 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -416.851032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.851032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.851032 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.113 local terms energy: -153.979742 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -377.507859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.507859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.507859 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -120.487 Base-Backbone interact. energy: 0.699 local terms energy: -124.567183 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -10.403 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -364.866621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.866621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.866621 (E_RNA) where: Base-Base interactions energy: -216.149 where: short stacking energy: -110.606 Base-Backbone interact. energy: 0.410 local terms energy: -149.128083 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -342.074504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.074504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.074504 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -108.885 Base-Backbone interact. energy: -1.287 local terms energy: -117.059032 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -314.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397286 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -79.225 Base-Backbone interact. energy: 0.657 local terms energy: -123.393875 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -147.598744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.598744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.598744 (E_RNA) where: Base-Base interactions energy: -57.528 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.725 local terms energy: -89.345353 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -574.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321277 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -181.411 Base-Backbone interact. energy: -0.132 local terms energy: -181.727811 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -558.641599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641599 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.042 local terms energy: -196.074036 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -543.981550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.981550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981550 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.640 local terms energy: -176.900523 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -496.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.048859 (E_RNA) where: Base-Base interactions energy: -335.048 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.371 local terms energy: -160.629354 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -373.472320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.472320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472320 (E_RNA) where: Base-Base interactions energy: -243.134 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.253 local terms energy: -130.085620 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -353.521274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.521274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.521274 (E_RNA) where: Base-Base interactions energy: -217.299 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.168 local terms energy: -136.054034 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -349.262973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.262973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.262973 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.430 local terms energy: -137.305199 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -13.930 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -351.722865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.722865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.722865 (E_RNA) where: Base-Base interactions energy: -204.144 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.096 local terms energy: -147.483736 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -320.676295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.676295 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -98.372 Base-Backbone interact. energy: 0.164 local terms energy: -122.117650 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -150.330438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.330438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.330438 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -43.845 Base-Backbone interact. energy: 1.822 local terms energy: -94.034683 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -543.028005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.028005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028005 (E_RNA) where: Base-Base interactions energy: -360.242 where: short stacking energy: -181.164 Base-Backbone interact. energy: -0.407 local terms energy: -182.378379 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -52.633 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -554.087505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087505 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.070 local terms energy: -177.734509 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -48.488 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: 286 Temperature: 1.000000 Total energy: -549.332557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.332557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332557 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.174 local terms energy: -168.504440 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -49.519 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -501.634319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.634319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634319 (E_RNA) where: Base-Base interactions energy: -342.544 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.167 local terms energy: -158.923609 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.667 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -374.230541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.230541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230541 (E_RNA) where: Base-Base interactions energy: -244.195 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.877 local terms energy: -129.158542 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -361.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.630910 (E_RNA) where: Base-Base interactions energy: -216.975 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.262 local terms energy: -144.394627 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -350.741860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.741860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.741860 (E_RNA) where: Base-Base interactions energy: -216.384 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.646 local terms energy: -133.711414 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.176 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -348.051657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.051657 (E_RNA) where: Base-Base interactions energy: -218.258 where: short stacking energy: -100.164 Base-Backbone interact. energy: 5.012 local terms energy: -134.805343 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -307.971078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.971078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.971078 (E_RNA) where: Base-Base interactions energy: -189.625 where: short stacking energy: -84.749 Base-Backbone interact. energy: -0.777 local terms energy: -117.569331 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -15.434 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -148.490652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.490652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.490652 (E_RNA) where: Base-Base interactions energy: -51.560 where: short stacking energy: -45.838 Base-Backbone interact. energy: 0.622 local terms energy: -97.552372 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -550.775030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775030 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.232 local terms energy: -184.393447 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.547 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -564.994494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.994494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994494 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.156 local terms energy: -159.463849 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -49.577 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -537.041006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.041006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.041006 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.864 local terms energy: -170.612248 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -515.113991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113991 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.553 local terms energy: -159.049156 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -46.619 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: 287 Temperature: 1.100000 Total energy: -376.953356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.953356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953356 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -112.569 Base-Backbone interact. energy: -1.009 local terms energy: -148.555859 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -27.492 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: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -389.365228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365228 (E_RNA) where: Base-Base interactions energy: -252.419 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.885 local terms energy: -136.061152 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -361.645262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.645262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.645262 (E_RNA) where: Base-Base interactions energy: -226.025 where: short stacking energy: -100.563 Base-Backbone interact. energy: -0.632 local terms energy: -134.988671 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -26.347 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -309.595449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.595449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.595449 (E_RNA) where: Base-Base interactions energy: -207.687 where: short stacking energy: -95.360 Base-Backbone interact. energy: 0.354 local terms energy: -102.262099 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -328.326626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.326626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.326626 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -98.430 Base-Backbone interact. energy: 0.553 local terms energy: -126.676580 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -158.121635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.121635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.121635 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -45.751 Base-Backbone interact. energy: -0.767 local terms energy: -105.683304 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -2.657 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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -549.308026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.308026 (E_RNA) where: Base-Base interactions energy: -360.042 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.051 local terms energy: -189.214905 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -563.517267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517267 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.012 local terms energy: -173.363373 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -537.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121325 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.365 local terms energy: -165.611116 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -529.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015670 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -169.123 Base-Backbone interact. energy: 1.766 local terms energy: -169.983196 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -47.816 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -400.017947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.017947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.017947 (E_RNA) where: Base-Base interactions energy: -248.192 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.067 local terms energy: -151.759678 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -383.774994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.774994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.774994 (E_RNA) where: Base-Base interactions energy: -240.333 where: short stacking energy: -110.899 Base-Backbone interact. energy: 0.666 local terms energy: -144.108156 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -32.078 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -343.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.466621 (E_RNA) where: Base-Base interactions energy: -219.450 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.586 local terms energy: -123.430309 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -363.399936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.399936 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.783 local terms energy: -122.101093 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -312.167627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.167627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.167627 (E_RNA) where: Base-Base interactions energy: -187.292 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.479 local terms energy: -124.397152 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.533 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -165.656487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.656487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.656487 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -61.335 Base-Backbone interact. energy: -1.673 local terms energy: -98.990674 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -553.267265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267265 (E_RNA) where: Base-Base interactions energy: -365.854 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.132 local terms energy: -187.280936 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -562.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181639 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.469 local terms energy: -177.777288 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -56.309 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -546.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083592 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.029 local terms energy: -177.083708 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -44.163 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -539.608711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608711 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -152.818 Base-Backbone interact. energy: 0.431 local terms energy: -172.847663 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -45.029 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: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -391.113508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113508 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.219 local terms energy: -152.064120 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -380.750003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.750003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750003 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -115.222 Base-Backbone interact. energy: -1.520 local terms energy: -131.776069 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.642 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -365.541167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.541167 (E_RNA) where: Base-Base interactions energy: -231.089 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.260 local terms energy: -134.192561 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -20.506 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -318.249388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.249388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.249388 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.258 local terms energy: -114.676799 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -307.235177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.235177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.235177 (E_RNA) where: Base-Base interactions energy: -192.790 where: short stacking energy: -91.833 Base-Backbone interact. energy: 1.765 local terms energy: -116.210634 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -164.019079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.019079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.019079 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -64.224 Base-Backbone interact. energy: -1.095 local terms energy: -92.203054 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -540.530538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.530538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530538 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.172 local terms energy: -179.494575 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -543.209752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.209752 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.342 local terms energy: -178.751182 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -548.866872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866872 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.312 local terms energy: -174.137190 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -532.952976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.952976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.952976 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.783 local terms energy: -171.180860 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -400.415492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415492 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.201 local terms energy: -149.519314 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -338.070412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.070412 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -95.367 Base-Backbone interact. energy: -1.578 local terms energy: -126.776052 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -350.503410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503410 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.511 local terms energy: -133.504312 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -340.873075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873075 (E_RNA) where: Base-Base interactions energy: -205.166 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.428 local terms energy: -135.278473 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -342.048348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.048348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048348 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -83.331 Base-Backbone interact. energy: 0.836 local terms energy: -140.935239 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -17.698 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -162.892870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.892870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.892870 (E_RNA) where: Base-Base interactions energy: -68.821 where: short stacking energy: -48.561 Base-Backbone interact. energy: -2.255 local terms energy: -91.817250 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -551.497158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497158 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.024 local terms energy: -188.186691 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -51.155 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -535.332627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332627 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.796 local terms energy: -169.942887 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.909 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -555.502589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502589 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.141 local terms energy: -183.550054 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -52.889 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -526.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.306259 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.539 local terms energy: -173.816726 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -394.023673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.023673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023673 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.135 local terms energy: -147.709075 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -24.905 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -344.536348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.536348 (E_RNA) where: Base-Base interactions energy: -221.206 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.227 local terms energy: -123.103780 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -325.237948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.237948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.237948 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -95.639 Base-Backbone interact. energy: -1.326 local terms energy: -114.609459 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -351.745640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.745640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.745640 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.349 local terms energy: -132.543824 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -325.284490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.284490 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.363 local terms energy: -116.857835 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -142.469831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.469831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.469831 (E_RNA) where: Base-Base interactions energy: -41.780 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.314 local terms energy: -100.375818 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -549.751665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751665 (E_RNA) where: Base-Base interactions energy: -357.761 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.960 local terms energy: -191.030636 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -540.364700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.364700 (E_RNA) where: Base-Base interactions energy: -361.511 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.118 local terms energy: -178.736309 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -568.909240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909240 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -181.274 Base-Backbone interact. energy: 0.053 local terms energy: -173.232862 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -512.988936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988936 (E_RNA) where: Base-Base interactions energy: -349.055 where: short stacking energy: -143.573 Base-Backbone interact. energy: 0.007 local terms energy: -163.940301 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -436.754899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.754899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.754899 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -129.003 Base-Backbone interact. energy: -1.048 local terms energy: -153.556272 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -377.345699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.345699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.345699 (E_RNA) where: Base-Base interactions energy: -232.965 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.090 local terms energy: -144.290763 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -355.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462417 (E_RNA) where: Base-Base interactions energy: -218.345 where: short stacking energy: -102.430 Base-Backbone interact. energy: -1.603 local terms energy: -135.514649 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -345.395653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.395653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.395653 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -99.886 Base-Backbone interact. energy: 0.193 local terms energy: -136.517939 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -336.083492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083492 (E_RNA) where: Base-Base interactions energy: -207.882 where: short stacking energy: -103.311 Base-Backbone interact. energy: 1.670 local terms energy: -129.871687 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -158.308042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.308042 (E_RNA) where: Base-Base interactions energy: -66.260 where: short stacking energy: -63.091 Base-Backbone interact. energy: -0.308 local terms energy: -91.740703 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -549.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318104 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.008 local terms energy: -173.412454 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -56.220 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -557.856475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856475 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.229 local terms energy: -172.861299 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -526.089614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089614 (E_RNA) where: Base-Base interactions energy: -348.261 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.107 local terms energy: -177.721547 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -41.151 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -520.937743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.937743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.937743 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.173 local terms energy: -160.895972 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -447.355864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.355864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.355864 (E_RNA) where: Base-Base interactions energy: -288.240 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.003 local terms energy: -159.112354 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -382.286207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.286207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.286207 (E_RNA) where: Base-Base interactions energy: -255.983 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.210 local terms energy: -126.093322 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -335.923008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.923008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.923008 (E_RNA) where: Base-Base interactions energy: -213.348 where: short stacking energy: -105.448 Base-Backbone interact. energy: 1.558 local terms energy: -124.132786 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -332.336846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.336846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336846 (E_RNA) where: Base-Base interactions energy: -212.016 where: short stacking energy: -86.333 Base-Backbone interact. energy: -1.075 local terms energy: -119.246110 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -304.922568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.922568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.922568 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -88.157 Base-Backbone interact. energy: -1.541 local terms energy: -106.651284 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -8.031 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -156.886446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.886446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.886446 (E_RNA) where: Base-Base interactions energy: -65.744 where: short stacking energy: -46.306 Base-Backbone interact. energy: -1.110 local terms energy: -90.031943 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -5.241 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -556.938230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938230 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -178.427 Base-Backbone interact. energy: -1.243 local terms energy: -179.350915 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -55.267 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -562.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356120 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.689 local terms energy: -168.851858 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.774 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -524.971000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.971000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971000 (E_RNA) where: Base-Base interactions energy: -364.550 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.387 local terms energy: -160.034018 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -505.958655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.958655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.958655 (E_RNA) where: Base-Base interactions energy: -341.700 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.607 local terms energy: -163.651423 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -42.482 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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -472.453129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.453129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.453129 (E_RNA) where: Base-Base interactions energy: -315.589 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.413 local terms energy: -156.451616 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -37.202 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -380.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.548097 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.150 local terms energy: -133.783823 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -32.429 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -355.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.761441 (E_RNA) where: Base-Base interactions energy: -215.821 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.923 local terms energy: -139.017845 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -336.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.655679 (E_RNA) where: Base-Base interactions energy: -191.553 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.625 local terms energy: -144.477387 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -299.011117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.011117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.011117 (E_RNA) where: Base-Base interactions energy: -180.218 where: short stacking energy: -86.672 Base-Backbone interact. energy: 0.382 local terms energy: -119.175120 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -14.432 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -160.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.287708 (E_RNA) where: Base-Base interactions energy: -59.326 where: short stacking energy: -51.274 Base-Backbone interact. energy: 1.125 local terms energy: -102.086493 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -559.931760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931760 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.513 local terms energy: -190.741006 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -58.686 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -568.369365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369365 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.711 local terms energy: -180.162107 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -517.896203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896203 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.103 local terms energy: -170.127797 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -523.159022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159022 (E_RNA) where: Base-Base interactions energy: -360.425 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.627 local terms energy: -162.106878 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -51.270 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -450.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.135899 (E_RNA) where: Base-Base interactions energy: -292.715 where: short stacking energy: -135.370 Base-Backbone interact. energy: 0.232 local terms energy: -157.652774 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -330.019987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.019987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.019987 (E_RNA) where: Base-Base interactions energy: -211.322 where: short stacking energy: -95.068 Base-Backbone interact. energy: -1.097 local terms energy: -117.600947 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -373.123398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.123398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.123398 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.168 local terms energy: -141.769517 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -350.655638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.655638 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.801 local terms energy: -124.597661 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -17.754 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -261.793598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.793598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.793598 (E_RNA) where: Base-Base interactions energy: -139.850 where: short stacking energy: -74.371 Base-Backbone interact. energy: 0.173 local terms energy: -122.117141 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -164.321187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.321187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.321187 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -44.107 Base-Backbone interact. energy: 0.949 local terms energy: -99.016034 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -592.488244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488244 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.743 local terms energy: -186.185692 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -51.769 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -546.763756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.763756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763756 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.057 local terms energy: -176.507048 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -522.133158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.133158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133158 (E_RNA) where: Base-Base interactions energy: -352.280 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.962 local terms energy: -168.890819 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -524.831739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.831739 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.424 local terms energy: -169.879785 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -436.447278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.447278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.447278 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.380 local terms energy: -148.069417 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -399.133199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.133199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133199 (E_RNA) where: Base-Base interactions energy: -250.831 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.456 local terms energy: -147.845969 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -333.689576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.689576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.689576 (E_RNA) where: Base-Base interactions energy: -211.508 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.657 local terms energy: -121.524097 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -14.968 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -359.399341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.399341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399341 (E_RNA) where: Base-Base interactions energy: -226.412 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.763 local terms energy: -132.224485 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -271.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476995 (E_RNA) where: Base-Base interactions energy: -158.213 where: short stacking energy: -89.488 Base-Backbone interact. energy: 1.961 local terms energy: -115.225751 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -13.835 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -161.313380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.313380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.313380 (E_RNA) where: Base-Base interactions energy: -59.989 where: short stacking energy: -45.558 Base-Backbone interact. energy: 0.318 local terms energy: -101.643197 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -587.280473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280473 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -179.690 Base-Backbone interact. energy: -0.185 local terms energy: -191.326713 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -548.443337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.443337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443337 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.429 local terms energy: -171.527318 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.458 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: 297 Temperature: 1.000000 Total energy: -534.808436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.808436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.808436 (E_RNA) where: Base-Base interactions energy: -358.310 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.947 local terms energy: -175.550549 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -529.813930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813930 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.297 local terms energy: -163.006062 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.164 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -439.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.281854 (E_RNA) where: Base-Base interactions energy: -294.683 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.150 local terms energy: -144.449348 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -33.326 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: 297 Temperature: 1.150000 Total energy: -393.609039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.609039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.609039 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -120.458 Base-Backbone interact. energy: 0.240 local terms energy: -144.152206 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -331.394593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.394593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.394593 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.370 local terms energy: -130.620154 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -360.967546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.967546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.967546 (E_RNA) where: Base-Base interactions energy: -210.783 where: short stacking energy: -98.407 Base-Backbone interact. energy: 0.795 local terms energy: -150.978825 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -21.691 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -239.014199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.014199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.014199 (E_RNA) where: Base-Base interactions energy: -123.650 where: short stacking energy: -62.604 Base-Backbone interact. energy: -0.017 local terms energy: -115.347070 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -150.450172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.450172 (E_RNA) where: Base-Base interactions energy: -57.809 where: short stacking energy: -47.173 Base-Backbone interact. energy: -2.048 local terms energy: -90.592888 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -569.621204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621204 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.331 local terms energy: -188.474611 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -572.458239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458239 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -167.449 Base-Backbone interact. energy: 0.467 local terms energy: -183.020062 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -531.576985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.576985 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.312 local terms energy: -166.704360 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.212 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: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -508.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409547 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -151.093 Base-Backbone interact. energy: 0.060 local terms energy: -163.435751 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -465.491038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.491038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491038 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -145.265 Base-Backbone interact. energy: 0.231 local terms energy: -156.664178 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -41.210 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -388.268906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.268906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.268906 (E_RNA) where: Base-Base interactions energy: -230.470 where: short stacking energy: -112.609 Base-Backbone interact. energy: 0.577 local terms energy: -158.375777 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -32.378 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -326.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.053743 (E_RNA) where: Base-Base interactions energy: -203.870 where: short stacking energy: -97.705 Base-Backbone interact. energy: 1.007 local terms energy: -123.191038 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -16.701 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -343.266099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.266099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.266099 (E_RNA) where: Base-Base interactions energy: -211.472 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.235 local terms energy: -131.559621 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -260.185841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.185841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.185841 (E_RNA) where: Base-Base interactions energy: -148.973 where: short stacking energy: -76.311 Base-Backbone interact. energy: 1.948 local terms energy: -113.160188 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -8.020 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -151.808521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.808521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.808521 (E_RNA) where: Base-Base interactions energy: -48.477 where: short stacking energy: -44.038 Base-Backbone interact. energy: 0.121 local terms energy: -103.452089 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -0.320 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: 299 Temperature: 0.900000 Total energy: -574.768663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768663 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.057 local terms energy: -183.895765 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.118 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -581.669600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669600 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.104 local terms energy: -180.102930 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -533.932932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.932932 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.732 local terms energy: -163.884803 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -474.007175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007175 (E_RNA) where: Base-Base interactions energy: -305.654 where: short stacking energy: -131.044 Base-Backbone interact. energy: -1.223 local terms energy: -167.129732 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -466.754330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.754330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.754330 (E_RNA) where: Base-Base interactions energy: -310.277 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.191 local terms energy: -156.286052 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -21.449 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -355.152302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.152302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.152302 (E_RNA) where: Base-Base interactions energy: -213.236 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.205 local terms energy: -141.711205 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -22.603 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -343.464760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.464760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.464760 (E_RNA) where: Base-Base interactions energy: -209.921 where: short stacking energy: -102.362 Base-Backbone interact. energy: -0.276 local terms energy: -133.266973 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -336.848296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.848296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.848296 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -95.961 Base-Backbone interact. energy: 0.096 local terms energy: -137.766289 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -17.067 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -252.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.696355 (E_RNA) where: Base-Base interactions energy: -142.117 where: short stacking energy: -70.461 Base-Backbone interact. energy: 0.514 local terms energy: -111.093856 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -159.167283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.167283 (E_RNA) where: Base-Base interactions energy: -62.387 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.890 local terms energy: -95.890635 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -0.691 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: 300 Temperature: 0.900000 Total energy: -584.648544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648544 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.097 local terms energy: -184.349082 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -561.205895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205895 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -177.555 Base-Backbone interact. energy: -0.063 local terms energy: -186.769598 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -538.042764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.042764 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.092 local terms energy: -178.958417 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.839 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -490.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879907 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.609 local terms energy: -156.808636 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -36.575 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -440.302194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.302194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302194 (E_RNA) where: Base-Base interactions energy: -285.926 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.351 local terms energy: -154.025318 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -363.163176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.163176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.163176 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -108.593 Base-Backbone interact. energy: 1.789 local terms energy: -130.540185 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -361.263613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.263613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.263613 (E_RNA) where: Base-Base interactions energy: -223.613 where: short stacking energy: -121.168 Base-Backbone interact. energy: 1.427 local terms energy: -139.077828 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -32.506 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -362.376689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376689 (E_RNA) where: Base-Base interactions energy: -231.930 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.682 local terms energy: -129.764816 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -270.331756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.331756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331756 (E_RNA) where: Base-Base interactions energy: -150.120 where: short stacking energy: -68.845 Base-Backbone interact. energy: -0.841 local terms energy: -119.371316 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.592 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -169.873077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.873077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.873077 (E_RNA) where: Base-Base interactions energy: -69.548 where: short stacking energy: -63.966 Base-Backbone interact. energy: 0.116 local terms energy: -100.441463 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -564.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012914 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.400 local terms energy: -176.776912 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -559.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922989 (E_RNA) where: Base-Base interactions energy: -382.646 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.492 local terms energy: -176.785064 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -544.154075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.154075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154075 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.248 local terms energy: -168.976794 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -518.931101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.931101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931101 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.190 local terms energy: -170.112816 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -447.293050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.293050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.293050 (E_RNA) where: Base-Base interactions energy: -282.612 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.695 local terms energy: -163.986897 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -20.279 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -389.941531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.941531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.941531 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -115.024 Base-Backbone interact. energy: 0.727 local terms energy: -152.666596 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -367.728110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.728110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.728110 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.740 local terms energy: -135.971275 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -349.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.706525 (E_RNA) where: Base-Base interactions energy: -210.014 where: short stacking energy: -98.218 Base-Backbone interact. energy: -0.579 local terms energy: -139.112890 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -253.389544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.389544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389544 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -86.041 Base-Backbone interact. energy: 0.963 local terms energy: -100.623967 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -156.689172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.689172 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -44.401 Base-Backbone interact. energy: 1.111 local terms energy: -104.714787 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -583.821194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821194 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.562 local terms energy: -182.412006 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.476 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -552.125256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.125256 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -159.064 Base-Backbone interact. energy: -1.478 local terms energy: -177.849725 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -524.184172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.184172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.184172 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -163.558 Base-Backbone interact. energy: -1.336 local terms energy: -165.770516 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -46.411 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -516.292255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.292255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292255 (E_RNA) where: Base-Base interactions energy: -348.257 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.095 local terms energy: -167.941077 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.586 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -444.040271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.040271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.040271 (E_RNA) where: Base-Base interactions energy: -286.697 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.060 local terms energy: -157.283170 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -32.358 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -380.267307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.267307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.267307 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -105.960 Base-Backbone interact. energy: -0.294 local terms energy: -136.086709 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -364.981098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.981098 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -94.031 Base-Backbone interact. energy: -2.125 local terms energy: -118.558693 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -343.252910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.252910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.252910 (E_RNA) where: Base-Base interactions energy: -216.390 where: short stacking energy: -107.169 Base-Backbone interact. energy: 0.538 local terms energy: -127.400739 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.132 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -251.599726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.599726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.599726 (E_RNA) where: Base-Base interactions energy: -141.545 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.312 local terms energy: -109.742779 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -250.652387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.652387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652387 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.598 local terms energy: -102.472080 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -14.854 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -583.345023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345023 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.570 local terms energy: -188.709418 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -46.503 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -557.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579276 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.363 local terms energy: -176.409982 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.499 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -533.528395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528395 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -155.622 Base-Backbone interact. energy: 1.700 local terms energy: -186.050726 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -52.330 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -529.851912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.851912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851912 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.057 local terms energy: -176.063912 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -387.430235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.430235 (E_RNA) where: Base-Base interactions energy: -244.958 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.561 local terms energy: -141.910922 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -21.399 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -380.432823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.432823 (E_RNA) where: Base-Base interactions energy: -234.648 where: short stacking energy: -109.155 Base-Backbone interact. energy: -2.006 local terms energy: -143.778303 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -19.398 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: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -344.066604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.066604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.066604 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -94.274 Base-Backbone interact. energy: -0.363 local terms energy: -130.040202 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -342.599756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.599756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.599756 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -100.058 Base-Backbone interact. energy: -1.354 local terms energy: -132.902131 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -265.847547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.847547 (E_RNA) where: Base-Base interactions energy: -144.249 where: short stacking energy: -81.631 Base-Backbone interact. energy: -1.278 local terms energy: -120.319862 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -269.296557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.296557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.296557 (E_RNA) where: Base-Base interactions energy: -148.572 where: short stacking energy: -61.701 Base-Backbone interact. energy: -1.338 local terms energy: -119.386341 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -579.582030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582030 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.207 local terms energy: -182.074204 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -554.700938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700938 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.296 local terms energy: -171.488004 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -531.381261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.381261 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.056 local terms energy: -163.827458 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -44.069 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -521.067818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.067818 (E_RNA) where: Base-Base interactions energy: -344.977 where: short stacking energy: -147.593 Base-Backbone interact. energy: 2.927 local terms energy: -179.017515 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.370 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -401.929726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.929726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.929726 (E_RNA) where: Base-Base interactions energy: -254.392 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.403 local terms energy: -147.135155 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -36.745 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -390.176181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.176181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.176181 (E_RNA) where: Base-Base interactions energy: -242.115 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.584 local terms energy: -147.477033 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -35.301 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -359.011273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.011273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.011273 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.167 local terms energy: -136.751606 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -22.726 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -321.901025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.901025 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -101.629 Base-Backbone interact. energy: -0.259 local terms energy: -126.513584 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -319.999799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.999799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999799 (E_RNA) where: Base-Base interactions energy: -199.519 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.891 local terms energy: -119.589295 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -17.077 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -259.445980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.445980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.445980 (E_RNA) where: Base-Base interactions energy: -150.860 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.375 local terms energy: -108.211477 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -11.274 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: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -576.096772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096772 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.158 local terms energy: -180.462463 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -563.295116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295116 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.170 local terms energy: -179.658102 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.136 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -531.423450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.423450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.423450 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.130 local terms energy: -183.091946 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -508.041456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041456 (E_RNA) where: Base-Base interactions energy: -338.616 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.900 local terms energy: -168.525037 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.515 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -398.048925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.048925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.048925 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.208 local terms energy: -148.867265 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -356.038265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.038265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038265 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -101.314 Base-Backbone interact. energy: 0.085 local terms energy: -133.341015 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -348.775207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.775207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.775207 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.119 local terms energy: -127.621422 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -27.809 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -342.052965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.052965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.052965 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -94.090 Base-Backbone interact. energy: 1.155 local terms energy: -139.134548 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -27.753 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -337.485927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.485927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.485927 (E_RNA) where: Base-Base interactions energy: -214.877 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.326 local terms energy: -122.282887 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -239.320753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.320753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.320753 (E_RNA) where: Base-Base interactions energy: -140.267 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.158 local terms energy: -98.896351 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -0.808 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -562.558212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558212 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.148 local terms energy: -179.158462 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -42.907 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -560.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078935 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.368 local terms energy: -187.434714 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -53.596 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -548.972882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972882 (E_RNA) where: Base-Base interactions energy: -376.435 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.023 local terms energy: -172.514911 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -47.680 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -510.942755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.942755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.942755 (E_RNA) where: Base-Base interactions energy: -349.269 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.374 local terms energy: -161.298781 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -393.327584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327584 (E_RNA) where: Base-Base interactions energy: -249.133 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.616 local terms energy: -143.578207 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -359.000761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.000761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000761 (E_RNA) where: Base-Base interactions energy: -227.489 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.323 local terms energy: -131.188299 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -380.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011143 (E_RNA) where: Base-Base interactions energy: -231.742 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.024 local terms energy: -148.244960 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.156 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -314.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.894643 (E_RNA) where: Base-Base interactions energy: -197.141 where: short stacking energy: -95.292 Base-Backbone interact. energy: 1.114 local terms energy: -118.867607 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -14.529 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -323.136977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.136977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136977 (E_RNA) where: Base-Base interactions energy: -195.987 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.249 local terms energy: -126.901251 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -205.752696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.752696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.752696 (E_RNA) where: Base-Base interactions energy: -110.264 where: short stacking energy: -65.074 Base-Backbone interact. energy: 0.836 local terms energy: -96.324711 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.785 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -561.736984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736984 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.662 local terms energy: -173.383102 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -546.513929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.513929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513929 (E_RNA) where: Base-Base interactions energy: -361.607 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.178 local terms energy: -184.728242 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -52.133 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -528.791083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791083 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -165.728 Base-Backbone interact. energy: 1.752 local terms energy: -162.768551 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -510.125289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125289 (E_RNA) where: Base-Base interactions energy: -341.629 where: short stacking energy: -150.175 Base-Backbone interact. energy: -1.098 local terms energy: -167.398178 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -391.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.689543 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.434 local terms energy: -143.357038 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -23.918 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -365.932035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.932035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.932035 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.289 local terms energy: -122.633571 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -353.298050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.298050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.298050 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -98.816 Base-Backbone interact. energy: -2.017 local terms energy: -134.827810 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -24.603 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -334.573359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.573359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.573359 (E_RNA) where: Base-Base interactions energy: -199.362 where: short stacking energy: -93.197 Base-Backbone interact. energy: 0.313 local terms energy: -135.524018 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -338.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.022355 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -110.516 Base-Backbone interact. energy: 0.488 local terms energy: -124.636511 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -27.181 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -145.739273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.739273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.739273 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -38.909 Base-Backbone interact. energy: -0.278 local terms energy: -95.707864 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: 5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -569.585145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585145 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.032 local terms energy: -180.336417 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.139 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -549.396552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396552 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.098 local terms energy: -176.032040 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -528.092805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092805 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.173 local terms energy: -166.829192 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -512.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340316 (E_RNA) where: Base-Base interactions energy: -347.202 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.849 local terms energy: -164.289757 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -376.107530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.107530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107530 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -111.376 Base-Backbone interact. energy: 0.171 local terms energy: -142.443458 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -364.154056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.154056 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.462 local terms energy: -132.134538 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -374.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057124 (E_RNA) where: Base-Base interactions energy: -233.703 where: short stacking energy: -104.378 Base-Backbone interact. energy: 0.932 local terms energy: -141.285723 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -345.914671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.914671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.914671 (E_RNA) where: Base-Base interactions energy: -214.286 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.446 local terms energy: -131.182692 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -323.338571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.338571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.338571 (E_RNA) where: Base-Base interactions energy: -198.603 where: short stacking energy: -90.973 Base-Backbone interact. energy: -0.195 local terms energy: -124.541262 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -162.527195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.527195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.527195 (E_RNA) where: Base-Base interactions energy: -67.083 where: short stacking energy: -52.563 Base-Backbone interact. energy: -0.703 local terms energy: -94.741222 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.176 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -567.153244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153244 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.239 local terms energy: -174.946033 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -541.702184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702184 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.040 local terms energy: -175.700566 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -543.796283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796283 (E_RNA) where: Base-Base interactions energy: -369.324 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.020 local terms energy: -174.453007 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.425 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -502.883305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.883305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.883305 (E_RNA) where: Base-Base interactions energy: -336.342 where: short stacking energy: -150.896 Base-Backbone interact. energy: 1.427 local terms energy: -167.969019 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -46.626 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: 309 Temperature: 1.100000 Total energy: -386.854433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.854433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854433 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.270 local terms energy: -141.936742 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -379.519544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.519544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.519544 (E_RNA) where: Base-Base interactions energy: -237.782 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.343 local terms energy: -141.394479 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -34.099 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: 309 Temperature: 1.200000 Total energy: -360.060337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.060337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.060337 (E_RNA) where: Base-Base interactions energy: -225.030 where: short stacking energy: -118.381 Base-Backbone interact. energy: 0.550 local terms energy: -135.580409 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -20.835 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -340.312207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.312207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.312207 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.667 local terms energy: -129.253289 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -14.768 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -315.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.420202 (E_RNA) where: Base-Base interactions energy: -188.866 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.097 local terms energy: -126.457346 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -155.411814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.411814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.411814 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -54.061 Base-Backbone interact. energy: 0.550 local terms energy: -99.101656 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -571.977989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977989 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -160.635 Base-Backbone interact. energy: 1.547 local terms energy: -179.940277 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -547.456176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456176 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.133 local terms energy: -177.778246 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -526.193988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193988 (E_RNA) where: Base-Base interactions energy: -355.646 where: short stacking energy: -155.658 Base-Backbone interact. energy: 0.529 local terms energy: -171.076862 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -46.568 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -499.397347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.397347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.397347 (E_RNA) where: Base-Base interactions energy: -328.535 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.365 local terms energy: -170.497606 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.069 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -390.200973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200973 (E_RNA) where: Base-Base interactions energy: -242.867 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.295 local terms energy: -147.038698 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -26.597 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -375.077120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077120 (E_RNA) where: Base-Base interactions energy: -228.802 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.391 local terms energy: -145.884385 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -351.920493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.920493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.920493 (E_RNA) where: Base-Base interactions energy: -235.664 where: short stacking energy: -107.981 Base-Backbone interact. energy: -1.029 local terms energy: -115.227612 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -12.544 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -362.424881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.424881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.424881 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.595 local terms energy: -124.245479 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -328.669239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.669239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.669239 (E_RNA) where: Base-Base interactions energy: -199.346 where: short stacking energy: -94.782 Base-Backbone interact. energy: -0.820 local terms energy: -128.502886 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -158.741369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.741369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.741369 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -42.482 Base-Backbone interact. energy: 0.532 local terms energy: -111.843894 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -568.452497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.452497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452497 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -179.566 Base-Backbone interact. energy: -0.394 local terms energy: -179.547080 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -52.248 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -537.449564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.449564 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.124 local terms energy: -178.895552 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -47.684 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -524.831078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.831078 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.010 local terms energy: -169.833046 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -501.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512977 (E_RNA) where: Base-Base interactions energy: -330.044 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.092 local terms energy: -171.376708 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -396.015031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.015031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.015031 (E_RNA) where: Base-Base interactions energy: -233.868 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.133 local terms energy: -162.014030 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -381.759429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759429 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.039 local terms energy: -134.400297 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -353.626017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.626017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.626017 (E_RNA) where: Base-Base interactions energy: -209.895 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.951 local terms energy: -142.779316 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -25.559 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: 311 Temperature: 1.250000 Total energy: -339.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.872149 (E_RNA) where: Base-Base interactions energy: -207.173 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.475 local terms energy: -132.224125 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -18.262 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -338.822900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.822900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822900 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.280 local terms energy: -135.052353 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.080 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -158.031209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.031209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.031209 (E_RNA) where: Base-Base interactions energy: -51.407 where: short stacking energy: -45.483 Base-Backbone interact. energy: -0.296 local terms energy: -106.328012 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -1.444 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -578.166618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166618 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -171.060 Base-Backbone interact. energy: 0.707 local terms energy: -187.544965 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -534.822937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.822937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822937 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.351 local terms energy: -166.258563 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -528.885733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.885733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.885733 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -165.279 Base-Backbone interact. energy: -1.192 local terms energy: -163.007165 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -503.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329810 (E_RNA) where: Base-Base interactions energy: -332.470 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.204 local terms energy: -170.655882 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -388.712055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.712055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.712055 (E_RNA) where: Base-Base interactions energy: -234.816 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.300 local terms energy: -153.595958 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -395.522262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.522262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.522262 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.170 local terms energy: -166.300200 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -23.251 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -353.035892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.035892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.035892 (E_RNA) where: Base-Base interactions energy: -221.882 where: short stacking energy: -108.028 Base-Backbone interact. energy: 0.243 local terms energy: -131.397224 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -351.848605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.848605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.848605 (E_RNA) where: Base-Base interactions energy: -231.249 where: short stacking energy: -97.672 Base-Backbone interact. energy: -0.462 local terms energy: -120.137697 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -325.334940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.334940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334940 (E_RNA) where: Base-Base interactions energy: -212.170 where: short stacking energy: -104.463 Base-Backbone interact. energy: -1.296 local terms energy: -111.868960 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -151.930785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.930785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.930785 (E_RNA) where: Base-Base interactions energy: -57.829 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.646 local terms energy: -93.455831 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: 8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -571.627390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627390 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.062 local terms energy: -176.936363 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -43.741 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -554.140078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140078 (E_RNA) where: Base-Base interactions energy: -381.252 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.919 local terms energy: -171.969658 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -44.572 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -544.744914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744914 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.479 local terms energy: -166.790937 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -500.124280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.124280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.124280 (E_RNA) where: Base-Base interactions energy: -337.298 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.979 local terms energy: -161.847359 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -394.898918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.898918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.898918 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -146.131 Base-Backbone interact. energy: 0.409 local terms energy: -136.110370 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -383.780146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780146 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.322 local terms energy: -140.865821 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -333.384565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384565 (E_RNA) where: Base-Base interactions energy: -209.286 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.976 local terms energy: -123.121818 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -348.214445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.214445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.214445 (E_RNA) where: Base-Base interactions energy: -223.149 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.831 local terms energy: -124.234878 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -311.234806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.234806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.234806 (E_RNA) where: Base-Base interactions energy: -190.884 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.351 local terms energy: -119.999481 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -160.398071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.398071 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -40.861 Base-Backbone interact. energy: 1.714 local terms energy: -118.687814 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -8.924 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: 314 Temperature: 0.900000 Total energy: -565.062673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062673 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.090 local terms energy: -187.359282 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.011 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -553.739595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.739595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739595 (E_RNA) where: Base-Base interactions energy: -380.904 where: short stacking energy: -166.908 Base-Backbone interact. energy: 1.178 local terms energy: -174.013901 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -516.580199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.580199 (E_RNA) where: Base-Base interactions energy: -343.962 where: short stacking energy: -161.889 Base-Backbone interact. energy: -1.427 local terms energy: -171.191079 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -531.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860130 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.056 local terms energy: -168.867177 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -391.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749364 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.372 local terms energy: -147.901780 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -363.227911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.227911 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.165 local terms energy: -127.607624 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -15.070 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -348.045919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.045919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.045919 (E_RNA) where: Base-Base interactions energy: -215.471 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.770 local terms energy: -131.805023 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -311.807978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.807978 (E_RNA) where: Base-Base interactions energy: -176.592 where: short stacking energy: -80.757 Base-Backbone interact. energy: -1.065 local terms energy: -134.151040 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -12.386 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -320.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.622408 (E_RNA) where: Base-Base interactions energy: -191.516 where: short stacking energy: -98.699 Base-Backbone interact. energy: 0.678 local terms energy: -129.783887 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -165.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.717241 (E_RNA) where: Base-Base interactions energy: -63.209 where: short stacking energy: -58.022 Base-Backbone interact. energy: 0.876 local terms energy: -103.383969 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -567.256737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.256737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256737 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.048 local terms energy: -183.047694 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.220 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -535.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952639 (E_RNA) where: Base-Base interactions energy: -348.102 where: short stacking energy: -161.689 Base-Backbone interact. energy: 0.156 local terms energy: -188.007343 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -535.147935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.147935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147935 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.605 local terms energy: -170.513613 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.622 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -525.748010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.748010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748010 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.556 local terms energy: -172.989974 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.528 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: 315 Temperature: 1.100000 Total energy: -414.716614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.716614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716614 (E_RNA) where: Base-Base interactions energy: -278.788 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.841 local terms energy: -135.087878 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -379.151355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.151355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.151355 (E_RNA) where: Base-Base interactions energy: -234.047 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.095 local terms energy: -145.008727 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -348.492551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.492551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.492551 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.346 local terms energy: -133.733423 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -329.399626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.399626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.399626 (E_RNA) where: Base-Base interactions energy: -203.163 where: short stacking energy: -99.354 Base-Backbone interact. energy: 2.727 local terms energy: -128.963866 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -324.786473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.786473 (E_RNA) where: Base-Base interactions energy: -198.241 where: short stacking energy: -96.313 Base-Backbone interact. energy: 1.888 local terms energy: -128.433124 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -152.975808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.975808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.975808 (E_RNA) where: Base-Base interactions energy: -62.955 where: short stacking energy: -54.035 Base-Backbone interact. energy: 0.344 local terms energy: -90.364902 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -18.472 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -557.245409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245409 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -181.456 Base-Backbone interact. energy: -0.582 local terms energy: -183.905834 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -541.506719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.506719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.506719 (E_RNA) where: Base-Base interactions energy: -373.475 where: short stacking energy: -156.592 Base-Backbone interact. energy: 1.413 local terms energy: -169.445183 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -530.280847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.280847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280847 (E_RNA) where: Base-Base interactions energy: -351.215 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.247 local terms energy: -178.819401 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -45.573 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -526.418071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.418071 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.375 local terms energy: -170.794155 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -394.047004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.047004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.047004 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.415 local terms energy: -141.894874 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -23.875 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -375.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.259186 (E_RNA) where: Base-Base interactions energy: -236.852 where: short stacking energy: -109.059 Base-Backbone interact. energy: -1.378 local terms energy: -137.029130 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -25.866 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: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -383.489947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489947 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -106.154 Base-Backbone interact. energy: -1.133 local terms energy: -141.281012 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -24.903 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -337.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.850465 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.346 local terms energy: -128.721392 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -20.253 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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -295.001825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.001825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.001825 (E_RNA) where: Base-Base interactions energy: -179.547 where: short stacking energy: -79.510 Base-Backbone interact. energy: -1.045 local terms energy: -114.410327 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -141.368704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.368704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.368704 (E_RNA) where: Base-Base interactions energy: -43.145 where: short stacking energy: -41.777 Base-Backbone interact. energy: -0.671 local terms energy: -97.551981 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -556.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453823 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.677 local terms energy: -181.806775 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -55.984 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: 317 Temperature: 0.950000 Total energy: -552.647966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.647966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647966 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.679 local terms energy: -173.851007 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -540.443759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443759 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.485 local terms energy: -167.695759 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -533.676723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.676723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676723 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.006 local terms energy: -167.201373 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -391.938149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938149 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -125.792 Base-Backbone interact. energy: 2.612 local terms energy: -136.430842 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -31.553 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -380.028226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.028226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.028226 (E_RNA) where: Base-Base interactions energy: -236.116 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.304 local terms energy: -143.608123 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.803 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -372.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.014712 (E_RNA) where: Base-Base interactions energy: -229.138 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.926 local terms energy: -141.949893 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.718 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -332.977874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.977874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.977874 (E_RNA) where: Base-Base interactions energy: -207.988 where: short stacking energy: -102.369 Base-Backbone interact. energy: 0.339 local terms energy: -125.328730 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -325.492901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492901 (E_RNA) where: Base-Base interactions energy: -196.245 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.228 local terms energy: -129.020031 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -159.804965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.804965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.804965 (E_RNA) where: Base-Base interactions energy: -70.896 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.567 local terms energy: -88.342156 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -3.645 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -573.672285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672285 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.238 local terms energy: -179.878904 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -53.884 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -536.195863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195863 (E_RNA) where: Base-Base interactions energy: -355.721 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.149 local terms energy: -180.326126 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -534.383610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.383610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.383610 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.850 local terms energy: -170.583135 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -45.873 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -525.549545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.549545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549545 (E_RNA) where: Base-Base interactions energy: -344.608 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.089 local terms energy: -180.853093 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -425.136668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.136668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.136668 (E_RNA) where: Base-Base interactions energy: -277.251 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.049 local terms energy: -147.836763 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -399.486963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.486963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486963 (E_RNA) where: Base-Base interactions energy: -241.978 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.379 local terms energy: -157.129669 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -344.382783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.382783 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.496 local terms energy: -125.166305 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -16.349 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -316.503567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.503567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.503567 (E_RNA) where: Base-Base interactions energy: -189.093 where: short stacking energy: -89.877 Base-Backbone interact. energy: 0.359 local terms energy: -127.769307 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -10.787 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -301.667749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.667749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.667749 (E_RNA) where: Base-Base interactions energy: -188.482 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.144 local terms energy: -113.041786 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -19.043 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -143.663417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.663417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.663417 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -49.377 Base-Backbone interact. energy: -1.172 local terms energy: -90.985608 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -568.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.241680 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.137 local terms energy: -176.861693 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -45.595 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -557.416670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416670 (E_RNA) where: Base-Base interactions energy: -371.700 where: short stacking energy: -168.248 Base-Backbone interact. energy: -1.324 local terms energy: -184.392408 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -530.206660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.206660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.206660 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.078 local terms energy: -176.797486 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -523.818128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.818128 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -148.745 Base-Backbone interact. energy: -1.217 local terms energy: -169.849217 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -429.446788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.446788 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -127.539 Base-Backbone interact. energy: -0.265 local terms energy: -150.158185 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -366.425853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.425853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.425853 (E_RNA) where: Base-Base interactions energy: -229.741 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.575 local terms energy: -136.109748 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -341.244415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.244415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.244415 (E_RNA) where: Base-Base interactions energy: -205.281 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.847 local terms energy: -135.116141 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -336.545565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.545565 (E_RNA) where: Base-Base interactions energy: -202.533 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.591 local terms energy: -133.421053 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.156 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -306.883904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.883904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.883904 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -96.270 Base-Backbone interact. energy: -1.186 local terms energy: -109.129098 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -15.765 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: 319 Temperature: 1.350000 Total energy: -149.382747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.382747 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -58.723 Base-Backbone interact. energy: -1.116 local terms energy: -87.700114 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -13.441 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: 320 Temperature: 0.900000 Total energy: -579.229876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229876 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -172.310 Base-Backbone interact. energy: 0.007 local terms energy: -173.289484 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -549.047822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047822 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.290 local terms energy: -165.653636 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -45.767 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -543.330909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330909 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -157.556 Base-Backbone interact. energy: 0.005 local terms energy: -177.114112 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -523.779194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779194 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.300 local terms energy: -168.708292 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.617 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -427.065785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.065785 (E_RNA) where: Base-Base interactions energy: -281.199 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.195 local terms energy: -145.671293 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -32.768 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -393.169093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.169093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.169093 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.262 local terms energy: -141.751309 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -359.178560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.178560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.178560 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -110.931 Base-Backbone interact. energy: 0.463 local terms energy: -127.586410 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -351.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969125 (E_RNA) where: Base-Base interactions energy: -220.620 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.222 local terms energy: -131.127260 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -294.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.213279 (E_RNA) where: Base-Base interactions energy: -188.895 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.292 local terms energy: -105.026427 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -163.794071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.794071 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.254 local terms energy: -97.257545 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: -10.077 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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -564.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.262824 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.510 local terms energy: -179.120966 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.551 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -543.130717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130717 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -162.585 Base-Backbone interact. energy: 0.560 local terms energy: -167.315685 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -43.648 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -536.974464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974464 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.058 local terms energy: -179.365811 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -52.090 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -506.999817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.999817 (E_RNA) where: Base-Base interactions energy: -329.216 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.048 local terms energy: -177.735852 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -436.837456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.837456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837456 (E_RNA) where: Base-Base interactions energy: -283.948 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.271 local terms energy: -152.618897 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -356.966930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.966930 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.377 local terms energy: -138.869879 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -372.163575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.163575 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -103.303 Base-Backbone interact. energy: -1.204 local terms energy: -144.787698 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -358.655759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.655759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.655759 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.565 local terms energy: -130.853466 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -338.435477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.435477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.435477 (E_RNA) where: Base-Base interactions energy: -211.830 where: short stacking energy: -99.006 Base-Backbone interact. energy: 0.674 local terms energy: -127.279111 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -160.600050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.600050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.600050 (E_RNA) where: Base-Base interactions energy: -63.405 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.622 local terms energy: -96.572559 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -567.330183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330183 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.265 local terms energy: -186.831615 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.432 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -561.423715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423715 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -159.906 Base-Backbone interact. energy: -1.476 local terms energy: -184.387745 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.339 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: 322 Temperature: 1.000000 Total energy: -533.673928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673928 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.580 local terms energy: -166.042060 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -39.853 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -517.304810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.304810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304810 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.040 local terms energy: -165.622875 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -51.922 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -428.415553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.415553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.415553 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.189 local terms energy: -156.946179 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -37.432 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -380.893325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.893325 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.699 local terms energy: -148.538799 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -356.991078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.991078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.991078 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -104.680 Base-Backbone interact. energy: 0.587 local terms energy: -140.594480 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -344.887304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.887304 (E_RNA) where: Base-Base interactions energy: -210.609 where: short stacking energy: -108.151 Base-Backbone interact. energy: 0.567 local terms energy: -134.845028 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -26.262 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -319.530876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.530876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530876 (E_RNA) where: Base-Base interactions energy: -219.979 where: short stacking energy: -82.805 Base-Backbone interact. energy: 1.057 local terms energy: -100.609374 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -165.465886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.465886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.465886 (E_RNA) where: Base-Base interactions energy: -71.365 where: short stacking energy: -67.076 Base-Backbone interact. energy: 1.064 local terms energy: -95.164525 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -572.482854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482854 (E_RNA) where: Base-Base interactions energy: -384.019 where: short stacking energy: -164.978 Base-Backbone interact. energy: 0.066 local terms energy: -188.530057 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -51.038 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: 323 Temperature: 0.950000 Total energy: -567.036188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.036188 (E_RNA) where: Base-Base interactions energy: -384.388 where: short stacking energy: -174.207 Base-Backbone interact. energy: 1.691 local terms energy: -184.338884 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -550.406786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.406786 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.620 local terms energy: -182.260284 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -48.635 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -523.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329450 (E_RNA) where: Base-Base interactions energy: -338.978 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.088 local terms energy: -184.263193 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -416.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283151 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.153 local terms energy: -144.230700 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -357.701652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.701652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.701652 (E_RNA) where: Base-Base interactions energy: -230.581 where: short stacking energy: -103.033 Base-Backbone interact. energy: -1.274 local terms energy: -125.845747 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -24.571 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -343.684826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.684826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.684826 (E_RNA) where: Base-Base interactions energy: -223.905 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.796 local terms energy: -118.984129 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -20.679 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -354.420589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.420589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.420589 (E_RNA) where: Base-Base interactions energy: -202.136 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.456 local terms energy: -151.828712 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -327.846271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.846271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.846271 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.212 local terms energy: -110.050776 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -152.299287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.299287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.299287 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.816 local terms energy: -98.863622 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -4.184 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: 324 Temperature: 0.900000 Total energy: -573.882211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882211 (E_RNA) where: Base-Base interactions energy: -381.533 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.282 local terms energy: -192.066665 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -562.075332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075332 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -176.408 Base-Backbone interact. energy: -1.153 local terms energy: -175.429506 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -539.411238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.411238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411238 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.023 local terms energy: -180.395747 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -52.769 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -538.851782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851782 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.133 local terms energy: -168.558027 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -425.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239157 (E_RNA) where: Base-Base interactions energy: -279.564 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.399 local terms energy: -145.276722 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -413.332820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.332820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.332820 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.261 local terms energy: -144.611946 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -390.177856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.177856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.177856 (E_RNA) where: Base-Base interactions energy: -247.280 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.794 local terms energy: -142.104115 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -35.293 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -350.249250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.249250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.249250 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.055 local terms energy: -123.099294 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -315.718141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.718141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.718141 (E_RNA) where: Base-Base interactions energy: -200.823 where: short stacking energy: -86.694 Base-Backbone interact. energy: 0.295 local terms energy: -115.190230 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -15.482 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -156.338789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.338789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.338789 (E_RNA) where: Base-Base interactions energy: -51.729 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.696 local terms energy: -103.913635 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.263 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: 325 Temperature: 0.900000 Total energy: -554.153694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.153694 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.296 local terms energy: -180.991320 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -547.154200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.154200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154200 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.933 local terms energy: -181.873328 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -544.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275440 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.209 local terms energy: -179.780257 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -523.874842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874842 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -165.098 Base-Backbone interact. energy: 0.759 local terms energy: -162.782261 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -414.642730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.642730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.642730 (E_RNA) where: Base-Base interactions energy: -280.466 where: short stacking energy: -120.965 Base-Backbone interact. energy: -1.083 local terms energy: -133.093934 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -408.425916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.425916 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.356 local terms energy: -144.691182 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -13.050 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -346.243252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.243252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.243252 (E_RNA) where: Base-Base interactions energy: -222.186 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.188 local terms energy: -123.869327 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -342.922052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922052 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.800 local terms energy: -120.390337 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -335.616826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.616826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.616826 (E_RNA) where: Base-Base interactions energy: -218.518 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.208 local terms energy: -116.890265 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -24.018 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -159.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.953336 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -39.001 Base-Backbone interact. energy: 0.545 local terms energy: -107.169987 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -543.076417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076417 (E_RNA) where: Base-Base interactions energy: -361.156 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.832 local terms energy: -181.088723 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -567.933174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933174 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.298 local terms energy: -172.308380 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -547.520644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.520644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520644 (E_RNA) where: Base-Base interactions energy: -366.286 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.322 local terms energy: -180.912210 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -489.100936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.100936 (E_RNA) where: Base-Base interactions energy: -329.686 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.385 local terms energy: -159.030617 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.265 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -421.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.924548 (E_RNA) where: Base-Base interactions energy: -273.967 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.204 local terms energy: -147.753076 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -31.915 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -380.609821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609821 (E_RNA) where: Base-Base interactions energy: -237.252 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.173 local terms energy: -143.185254 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -358.504953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.504953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.504953 (E_RNA) where: Base-Base interactions energy: -209.925 where: short stacking energy: -94.640 Base-Backbone interact. energy: -0.573 local terms energy: -148.007142 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -357.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.873973 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -118.123 Base-Backbone interact. energy: 0.785 local terms energy: -136.316878 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -329.652584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.652584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652584 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.734 local terms energy: -114.545082 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -11.648 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -153.878519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.878519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.878519 (E_RNA) where: Base-Base interactions energy: -57.806 where: short stacking energy: -50.760 Base-Backbone interact. energy: 1.035 local terms energy: -97.107832 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -555.391723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391723 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.824 local terms energy: -182.565084 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -52.396 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -553.490933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490933 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.772 local terms energy: -177.653897 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -544.766919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766919 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.041 local terms energy: -173.752959 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -483.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.902651 (E_RNA) where: Base-Base interactions energy: -329.921 where: short stacking energy: -141.959 Base-Backbone interact. energy: 0.429 local terms energy: -154.410689 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -33.186 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -429.153552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.153552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.153552 (E_RNA) where: Base-Base interactions energy: -272.176 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.130 local terms energy: -156.846955 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -39.421 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: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -383.897867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.897867 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -110.983 Base-Backbone interact. energy: 0.010 local terms energy: -146.359804 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -348.769686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769686 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -100.151 Base-Backbone interact. energy: -1.010 local terms energy: -139.021593 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -24.638 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -324.154821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.154821 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.283 local terms energy: -113.656367 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -14.742 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -313.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.357754 (E_RNA) where: Base-Base interactions energy: -196.992 where: short stacking energy: -91.071 Base-Backbone interact. energy: 1.740 local terms energy: -118.105271 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -151.472199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.472199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.472199 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -47.971 Base-Backbone interact. energy: 0.787 local terms energy: -97.823880 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -568.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229763 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.192 local terms energy: -174.394408 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -541.854987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.854987 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.135 local terms energy: -188.964820 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -53.764 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -532.138816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.138816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138816 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.241 local terms energy: -176.363065 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.850 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -533.240171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.240171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240171 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -158.572 Base-Backbone interact. energy: -1.177 local terms energy: -174.782855 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.522 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -390.821942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.821942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.821942 (E_RNA) where: Base-Base interactions energy: -254.589 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.537 local terms energy: -135.696404 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -395.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.049897 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -120.831 Base-Backbone interact. energy: 0.860 local terms energy: -140.098605 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -33.881 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: 328 Temperature: 1.200000 Total energy: -340.985555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.985555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985555 (E_RNA) where: Base-Base interactions energy: -216.189 where: short stacking energy: -100.417 Base-Backbone interact. energy: 1.234 local terms energy: -126.030941 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -343.678142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.678142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.678142 (E_RNA) where: Base-Base interactions energy: -208.232 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.371 local terms energy: -135.074949 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -326.159840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.159840 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -95.572 Base-Backbone interact. energy: 2.347 local terms energy: -127.052124 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -162.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.705751 (E_RNA) where: Base-Base interactions energy: -55.122 where: short stacking energy: -47.565 Base-Backbone interact. energy: -0.956 local terms energy: -106.628052 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -562.498163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.498163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498163 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.621 local terms energy: -191.440913 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -547.966361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.966361 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.099 local terms energy: -179.045964 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -532.463772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463772 (E_RNA) where: Base-Base interactions energy: -356.364 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.200 local terms energy: -175.900091 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -54.509 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -516.752422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.752422 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.121 local terms energy: -163.585085 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -384.501138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.501138 (E_RNA) where: Base-Base interactions energy: -241.166 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.263 local terms energy: -143.072718 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -386.090795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.090795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090795 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.587 local terms energy: -133.258083 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -364.077680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077680 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -110.228 Base-Backbone interact. energy: -1.388 local terms energy: -124.981762 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -24.864 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -332.197369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197369 (E_RNA) where: Base-Base interactions energy: -206.274 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.612 local terms energy: -125.311745 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -21.381 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -338.279537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.279537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.279537 (E_RNA) where: Base-Base interactions energy: -219.117 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.225 local terms energy: -118.936845 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -17.654 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -154.392080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.392080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.392080 (E_RNA) where: Base-Base interactions energy: -60.184 where: short stacking energy: -57.159 Base-Backbone interact. energy: 0.685 local terms energy: -94.892860 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -1.568 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -557.560920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560920 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.099 local terms energy: -166.074562 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.698 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: 330 Temperature: 0.950000 Total energy: -541.073209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073209 (E_RNA) where: Base-Base interactions energy: -363.493 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.077 local terms energy: -177.503198 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -536.418426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418426 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -158.577 Base-Backbone interact. energy: 0.547 local terms energy: -167.028133 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -520.079199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079199 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.035 local terms energy: -168.962977 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -396.208747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.208747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.208747 (E_RNA) where: Base-Base interactions energy: -260.798 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.319 local terms energy: -135.091451 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -17.610 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -375.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.081290 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -119.323 Base-Backbone interact. energy: 0.155 local terms energy: -139.995643 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.103 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -339.613001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.613001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.613001 (E_RNA) where: Base-Base interactions energy: -219.679 where: short stacking energy: -97.418 Base-Backbone interact. energy: -1.140 local terms energy: -118.793564 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -341.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803206 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -92.732 Base-Backbone interact. energy: 0.081 local terms energy: -122.461452 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -16.848 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -333.498801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.498801 (E_RNA) where: Base-Base interactions energy: -201.368 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.223 local terms energy: -131.907701 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -142.043736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.043736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043736 (E_RNA) where: Base-Base interactions energy: -43.992 where: short stacking energy: -29.865 Base-Backbone interact. energy: 1.044 local terms energy: -99.095572 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: 5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -568.957038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.957038 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.732 local terms energy: -183.792400 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -558.454126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454126 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.149 local terms energy: -178.441381 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.174 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: 331 Temperature: 1.000000 Total energy: -543.092751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092751 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.253 local terms energy: -166.583131 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -47.470 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -402.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005435 (E_RNA) where: Base-Base interactions energy: -248.998 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.194 local terms energy: -152.813445 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -36.334 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -510.056509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.056509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056509 (E_RNA) where: Base-Base interactions energy: -338.316 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.550 local terms energy: -171.190861 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.846 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -389.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.766536 (E_RNA) where: Base-Base interactions energy: -253.636 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.098 local terms energy: -136.031836 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -28.472 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -364.681904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.681904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.681904 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.218 local terms energy: -138.197763 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -334.143628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.143628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.143628 (E_RNA) where: Base-Base interactions energy: -205.747 where: short stacking energy: -91.384 Base-Backbone interact. energy: -1.179 local terms energy: -127.217217 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -15.678 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -326.537070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.537070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.537070 (E_RNA) where: Base-Base interactions energy: -203.592 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.346 local terms energy: -122.598215 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -169.067894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.067894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.067894 (E_RNA) where: Base-Base interactions energy: -59.406 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.567 local terms energy: -109.095381 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -589.986111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986111 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -162.105 Base-Backbone interact. energy: 0.037 local terms energy: -189.230151 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -561.140840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140840 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.728 local terms energy: -184.841682 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.801 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -540.328538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.328538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328538 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.993 local terms energy: -169.257049 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.369 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -421.942335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.942335 (E_RNA) where: Base-Base interactions energy: -282.332 where: short stacking energy: -124.426 Base-Backbone interact. energy: 0.055 local terms energy: -139.664701 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.650 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -494.515442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.515442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515442 (E_RNA) where: Base-Base interactions energy: -329.136 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.390 local terms energy: -164.989612 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -378.648237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.648237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.648237 (E_RNA) where: Base-Base interactions energy: -239.805 where: short stacking energy: -113.044 Base-Backbone interact. energy: 0.064 local terms energy: -138.908064 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -345.573081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.573081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.573081 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.096 local terms energy: -131.432460 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -333.624044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.624044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624044 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -95.545 Base-Backbone interact. energy: -0.408 local terms energy: -119.295025 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -307.194894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194894 (E_RNA) where: Base-Base interactions energy: -191.877 where: short stacking energy: -76.414 Base-Backbone interact. energy: -0.495 local terms energy: -114.822808 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -14.445 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: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -145.528627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.528627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.528627 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -45.887 Base-Backbone interact. energy: -0.211 local terms energy: -95.537658 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: 5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -584.723822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723822 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -180.305 Base-Backbone interact. energy: -0.317 local terms energy: -180.638458 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -557.771469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771469 (E_RNA) where: Base-Base interactions energy: -387.585 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.961 local terms energy: -169.226162 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.384 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: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -520.921580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921580 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.405 local terms energy: -153.754691 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -47.669 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -493.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661091 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.617 local terms energy: -151.377082 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -425.349735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.349735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.349735 (E_RNA) where: Base-Base interactions energy: -272.579 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.981 local terms energy: -151.790398 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.012 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -398.312722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.312722 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.324 local terms energy: -139.322929 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.512 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -344.576360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576360 (E_RNA) where: Base-Base interactions energy: -219.796 where: short stacking energy: -98.862 Base-Backbone interact. energy: 0.084 local terms energy: -124.864368 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -341.621356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.621356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621356 (E_RNA) where: Base-Base interactions energy: -202.331 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.079 local terms energy: -139.210624 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -317.682059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.682059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.682059 (E_RNA) where: Base-Base interactions energy: -202.263 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.245 local terms energy: -115.174534 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -24.470 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -155.996152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.996152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.996152 (E_RNA) where: Base-Base interactions energy: -59.593 where: short stacking energy: -38.666 Base-Backbone interact. energy: 1.723 local terms energy: -98.125849 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -11.573 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -587.102486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102486 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.637 local terms energy: -185.464060 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -57.168 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: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -555.927965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927965 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -172.737 Base-Backbone interact. energy: 1.612 local terms energy: -174.693284 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.603 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -518.911246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.911246 (E_RNA) where: Base-Base interactions energy: -344.441 where: short stacking energy: -156.164 Base-Backbone interact. energy: 0.717 local terms energy: -175.187874 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.012 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -506.658345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.658345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.658345 (E_RNA) where: Base-Base interactions energy: -342.478 where: short stacking energy: -149.176 Base-Backbone interact. energy: 0.321 local terms energy: -164.501670 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -422.278930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.278930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.278930 (E_RNA) where: Base-Base interactions energy: -272.933 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.330 local terms energy: -149.016559 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -384.151935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.151935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.151935 (E_RNA) where: Base-Base interactions energy: -264.589 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.243 local terms energy: -119.320057 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -366.287078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.287078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.287078 (E_RNA) where: Base-Base interactions energy: -226.005 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.280 local terms energy: -140.002333 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -32.542 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -329.803475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803475 (E_RNA) where: Base-Base interactions energy: -205.434 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.399 local terms energy: -123.970568 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -18.362 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -339.932249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.932249 (E_RNA) where: Base-Base interactions energy: -206.599 where: short stacking energy: -95.153 Base-Backbone interact. energy: 2.246 local terms energy: -135.579198 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.637 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -149.462705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.462705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.462705 (E_RNA) where: Base-Base interactions energy: -57.044 where: short stacking energy: -38.446 Base-Backbone interact. energy: 0.089 local terms energy: -92.507318 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -588.018531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018531 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.263 local terms energy: -184.840384 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -55.495 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: 335 Temperature: 0.950000 Total energy: -523.250858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.250858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250858 (E_RNA) where: Base-Base interactions energy: -345.532 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.105 local terms energy: -177.613921 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -545.457502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457502 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.629 local terms energy: -180.488506 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -55.045 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -531.366690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366690 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.152 local terms energy: -143.744603 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -389.527880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527880 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -111.892 Base-Backbone interact. energy: 0.618 local terms energy: -141.674720 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -357.669373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.669373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.669373 (E_RNA) where: Base-Base interactions energy: -220.112 where: short stacking energy: -106.535 Base-Backbone interact. energy: 0.211 local terms energy: -137.768028 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -23.904 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -367.109545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.109545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.109545 (E_RNA) where: Base-Base interactions energy: -229.712 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.121 local terms energy: -137.276307 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -16.569 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -344.460090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.460090 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -87.067 Base-Backbone interact. energy: 0.304 local terms energy: -130.876465 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -321.233998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.233998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.233998 (E_RNA) where: Base-Base interactions energy: -203.788 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.910 local terms energy: -116.536117 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.682 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -148.353653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.353653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.353653 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -36.304 Base-Backbone interact. energy: 2.704 local terms energy: -105.905458 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: 3.241 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -601.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255829 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -183.173 Base-Backbone interact. energy: -0.032 local terms energy: -194.860244 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -53.457 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -531.394927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.394927 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.527 local terms energy: -177.105537 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -551.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013302 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.119 local terms energy: -169.786305 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.972 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -508.010648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.010648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.010648 (E_RNA) where: Base-Base interactions energy: -332.866 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.869 local terms energy: -174.276127 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -382.176969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.176969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.176969 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -118.785 Base-Backbone interact. energy: 0.501 local terms energy: -145.778734 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -35.470 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -387.920691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.920691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.920691 (E_RNA) where: Base-Base interactions energy: -242.625 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.391 local terms energy: -144.904180 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.146 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -350.197380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.197380 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -105.613 Base-Backbone interact. energy: 0.616 local terms energy: -126.182915 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -23.436 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -382.790450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.790450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790450 (E_RNA) where: Base-Base interactions energy: -255.349 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.198 local terms energy: -127.243244 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -314.219162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.219162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.219162 (E_RNA) where: Base-Base interactions energy: -198.940 where: short stacking energy: -93.877 Base-Backbone interact. energy: 0.029 local terms energy: -115.307767 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -18.989 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -158.522097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.522097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.522097 (E_RNA) where: Base-Base interactions energy: -79.992 where: short stacking energy: -49.427 Base-Backbone interact. energy: 1.632 local terms energy: -80.162499 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: 0.022 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -601.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586606 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.009 local terms energy: -180.680801 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -53.729 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -553.570742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570742 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.210 local terms energy: -187.488800 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.716 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -544.812048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812048 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.121 local terms energy: -175.354709 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -51.116 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -504.611966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.611966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.611966 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.942 local terms energy: -170.291877 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -406.213770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.213770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213770 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.913 local terms energy: -154.240923 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -33.888 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -401.231871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231871 (E_RNA) where: Base-Base interactions energy: -248.251 where: short stacking energy: -123.442 Base-Backbone interact. energy: -0.325 local terms energy: -152.655480 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -33.571 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -344.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.178644 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.704 local terms energy: -136.118823 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -329.024469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.024469 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.605 local terms energy: -129.824917 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -323.312011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.312011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312011 (E_RNA) where: Base-Base interactions energy: -194.831 where: short stacking energy: -94.377 Base-Backbone interact. energy: 0.210 local terms energy: -128.690802 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -16.561 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -144.724946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.724946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.724946 (E_RNA) where: Base-Base interactions energy: -56.690 where: short stacking energy: -50.034 Base-Backbone interact. energy: -1.076 local terms energy: -86.959062 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -19.567 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -588.176259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176259 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.362 local terms energy: -175.522600 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.000 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -548.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683741 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.024 local terms energy: -177.557878 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -545.086842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.086842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086842 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.529 local terms energy: -181.527284 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -520.468203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468203 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.119 local terms energy: -162.697693 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.198 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: 338 Temperature: 1.100000 Total energy: -440.823088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.823088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.823088 (E_RNA) where: Base-Base interactions energy: -296.112 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.172 local terms energy: -144.539068 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -30.370 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -369.252754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.252754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.252754 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.416 local terms energy: -141.606636 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -357.123368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.123368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.123368 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.240 local terms energy: -127.695549 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -21.402 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -352.998356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.998356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.998356 (E_RNA) where: Base-Base interactions energy: -211.585 where: short stacking energy: -110.787 Base-Backbone interact. energy: 1.056 local terms energy: -142.470288 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -305.545780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.545780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.545780 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -98.020 Base-Backbone interact. energy: 1.345 local terms energy: -111.098233 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -175.910996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.910996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.910996 (E_RNA) where: Base-Base interactions energy: -76.642 where: short stacking energy: -46.861 Base-Backbone interact. energy: -1.241 local terms energy: -98.027610 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: 2.102 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -581.107429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107429 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.106 local terms energy: -180.638214 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -51.397 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: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -565.412252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412252 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.023 local terms energy: -179.584950 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -528.078047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078047 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.059 local terms energy: -175.166583 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -531.333274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333274 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.107 local terms energy: -168.378151 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -448.676157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.676157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.676157 (E_RNA) where: Base-Base interactions energy: -302.045 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.104 local terms energy: -146.526337 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -400.004803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.004803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.004803 (E_RNA) where: Base-Base interactions energy: -258.056 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.051 local terms energy: -141.898347 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -28.681 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -385.439394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.439394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.439394 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -124.656 Base-Backbone interact. energy: 0.148 local terms energy: -136.302935 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -327.634341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.634341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.634341 (E_RNA) where: Base-Base interactions energy: -205.427 where: short stacking energy: -88.481 Base-Backbone interact. energy: 0.663 local terms energy: -122.870010 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -336.637237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.637237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.637237 (E_RNA) where: Base-Base interactions energy: -212.434 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.376 local terms energy: -123.826746 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -151.484852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.484852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.484852 (E_RNA) where: Base-Base interactions energy: -42.221 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.307 local terms energy: -108.956726 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: 5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -601.324397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324397 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -183.113 Base-Backbone interact. energy: -0.437 local terms energy: -190.268966 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -53.770 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -564.003716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003716 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.023 local terms energy: -169.943303 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -525.215188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.215188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.215188 (E_RNA) where: Base-Base interactions energy: -357.314 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.647 local terms energy: -167.254477 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -42.254 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -522.657941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.657941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657941 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.275 local terms energy: -184.878202 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -55.311 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -393.727568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.727568 (E_RNA) where: Base-Base interactions energy: -243.521 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.098 local terms energy: -150.109101 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -404.147527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.147527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.147527 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.205 local terms energy: -139.012747 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -25.324 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -375.882844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.882844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.882844 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.641 local terms energy: -143.815034 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -325.174141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174141 (E_RNA) where: Base-Base interactions energy: -215.289 where: short stacking energy: -107.419 Base-Backbone interact. energy: 5.059 local terms energy: -114.943922 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -340.058231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.058231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.058231 (E_RNA) where: Base-Base interactions energy: -211.596 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.050 local terms energy: -128.412062 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -21.511 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -157.226220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.226220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.226220 (E_RNA) where: Base-Base interactions energy: -57.849 where: short stacking energy: -46.809 Base-Backbone interact. energy: -0.975 local terms energy: -98.402116 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -588.648514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648514 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.049 local terms energy: -180.980843 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -560.387622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387622 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.123 local terms energy: -179.760421 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -51.640 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -533.001170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.001170 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.248 local terms energy: -171.493199 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -511.605217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605217 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.057 local terms energy: -155.262073 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.944 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -441.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.154615 (E_RNA) where: Base-Base interactions energy: -290.302 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.155 local terms energy: -150.697479 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -378.939268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.939268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.939268 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.170 local terms energy: -150.037665 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -27.712 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -361.609650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.609650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609650 (E_RNA) where: Base-Base interactions energy: -226.608 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.325 local terms energy: -134.676205 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -24.371 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -344.989610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.989610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.989610 (E_RNA) where: Base-Base interactions energy: -212.757 where: short stacking energy: -95.609 Base-Backbone interact. energy: 2.524 local terms energy: -134.756558 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.168 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -330.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.603069 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.430 local terms energy: -120.741224 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -146.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.642595 (E_RNA) where: Base-Base interactions energy: -61.105 where: short stacking energy: -49.853 Base-Backbone interact. energy: 0.387 local terms energy: -85.924333 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: 7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -562.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660981 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -170.758 Base-Backbone interact. energy: 0.959 local terms energy: -181.585631 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.896 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -573.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.330572 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -179.030 Base-Backbone interact. energy: -0.388 local terms energy: -190.605128 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -529.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.389605 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.316 local terms energy: -168.603197 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -506.973679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.973679 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.323 local terms energy: -160.727571 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -487.795005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.795005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.795005 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -138.237 Base-Backbone interact. energy: 0.703 local terms energy: -157.007136 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -361.857122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857122 (E_RNA) where: Base-Base interactions energy: -229.165 where: short stacking energy: -115.006 Base-Backbone interact. energy: 0.657 local terms energy: -133.348937 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -359.369026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.369026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.369026 (E_RNA) where: Base-Base interactions energy: -230.423 where: short stacking energy: -108.333 Base-Backbone interact. energy: 0.197 local terms energy: -129.143123 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -338.836374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.836374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.836374 (E_RNA) where: Base-Base interactions energy: -217.741 where: short stacking energy: -98.866 Base-Backbone interact. energy: -0.848 local terms energy: -120.247524 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -311.437690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437690 (E_RNA) where: Base-Base interactions energy: -188.918 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.168 local terms energy: -122.351310 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -150.435917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.435917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.435917 (E_RNA) where: Base-Base interactions energy: -55.428 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.288 local terms energy: -94.720149 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.390 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -562.354502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354502 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.537 local terms energy: -188.523685 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -54.510 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -585.669763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669763 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -172.036 Base-Backbone interact. energy: 0.121 local terms energy: -184.790807 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -533.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731378 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.239 local terms energy: -167.803729 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.184 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -510.414079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.414079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414079 (E_RNA) where: Base-Base interactions energy: -345.120 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.079 local terms energy: -165.215584 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -488.713108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713108 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -144.681 Base-Backbone interact. energy: 2.200 local terms energy: -165.644932 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -373.053133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.053133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.053133 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.119 local terms energy: -144.240727 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -337.792977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.792977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.792977 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -86.309 Base-Backbone interact. energy: 3.425 local terms energy: -124.332555 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -357.450037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450037 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -89.382 Base-Backbone interact. energy: -1.511 local terms energy: -147.723484 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -330.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.420998 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.384 local terms energy: -113.091960 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -166.785695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.785695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.785695 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -46.111 Base-Backbone interact. energy: 1.189 local terms energy: -106.736325 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.302 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -566.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433905 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.093 local terms energy: -178.383788 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.884 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -556.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477285 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.285 local terms energy: -173.277961 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -533.860090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860090 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -156.952 Base-Backbone interact. energy: 0.420 local terms energy: -170.051529 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -522.994976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994976 (E_RNA) where: Base-Base interactions energy: -354.418 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.175 local terms energy: -168.401755 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -480.695566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.695566 (E_RNA) where: Base-Base interactions energy: -324.506 where: short stacking energy: -145.335 Base-Backbone interact. energy: 0.316 local terms energy: -156.505805 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -43.924 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -392.321457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.321457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.321457 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.211 local terms energy: -144.968283 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -29.001 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -362.577497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.577497 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -133.458 Base-Backbone interact. energy: -0.204 local terms energy: -112.061699 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -362.233763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.233763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.233763 (E_RNA) where: Base-Base interactions energy: -219.914 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.590 local terms energy: -141.729848 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -309.571144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.571144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.571144 (E_RNA) where: Base-Base interactions energy: -194.983 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.315 local terms energy: -114.273476 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -15.361 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: 344 Temperature: 1.350000 Total energy: -141.814271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.814271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.814271 (E_RNA) where: Base-Base interactions energy: -48.242 where: short stacking energy: -42.205 Base-Backbone interact. energy: 0.237 local terms energy: -93.809493 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -564.371595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.371595 (E_RNA) where: Base-Base interactions energy: -381.837 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.372 local terms energy: -182.162138 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.569 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: 345 Temperature: 0.950000 Total energy: -548.307844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307844 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.437 local terms energy: -188.114629 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.579 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -541.304397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304397 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.134 local terms energy: -172.858781 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -54.513 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -525.305430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305430 (E_RNA) where: Base-Base interactions energy: -364.427 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.352 local terms energy: -160.526359 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -43.415 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -496.351510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351510 (E_RNA) where: Base-Base interactions energy: -336.492 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.380 local terms energy: -159.479272 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -49.154 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -373.233410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.233410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.233410 (E_RNA) where: Base-Base interactions energy: -238.721 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.337 local terms energy: -134.176277 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -22.742 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -348.264725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.264725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264725 (E_RNA) where: Base-Base interactions energy: -216.900 where: short stacking energy: -93.344 Base-Backbone interact. energy: -1.415 local terms energy: -129.949766 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -333.343094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.343094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.343094 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.506 local terms energy: -115.184784 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -20.068 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -317.638772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.638772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.638772 (E_RNA) where: Base-Base interactions energy: -186.840 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.499 local terms energy: -130.299513 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -152.235329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.235329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.235329 (E_RNA) where: Base-Base interactions energy: -57.486 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.135 local terms energy: -94.614273 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: 5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -569.242478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242478 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -178.778 Base-Backbone interact. energy: 0.531 local terms energy: -184.498511 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -551.950968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950968 (E_RNA) where: Base-Base interactions energy: -367.936 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.810 local terms energy: -183.204491 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -513.063503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.063503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.063503 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.209 local terms energy: -159.300944 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -529.079598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.079598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.079598 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.087 local terms energy: -170.503942 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -509.159264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.159264 (E_RNA) where: Base-Base interactions energy: -341.529 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.017 local terms energy: -167.613548 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -381.111093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.111093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.111093 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -107.931 Base-Backbone interact. energy: 0.474 local terms energy: -139.129466 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -364.756820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.756820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.756820 (E_RNA) where: Base-Base interactions energy: -242.607 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.461 local terms energy: -121.688820 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -20.944 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -316.137941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.137941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.137941 (E_RNA) where: Base-Base interactions energy: -195.619 where: short stacking energy: -87.775 Base-Backbone interact. energy: -0.631 local terms energy: -119.888825 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -319.082114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.082114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.082114 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -95.035 Base-Backbone interact. energy: 1.805 local terms energy: -120.018599 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -139.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.043484 (E_RNA) where: Base-Base interactions energy: -34.975 where: short stacking energy: -29.511 Base-Backbone interact. energy: 5.474 local terms energy: -109.542356 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.267 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -577.626192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626192 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.096 local terms energy: -181.643445 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -53.323 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -546.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497369 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -163.006 Base-Backbone interact. energy: 0.269 local terms energy: -169.150623 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -512.745585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.745585 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -157.500 Base-Backbone interact. energy: -1.145 local terms energy: -165.145436 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -43.005 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -540.336074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336074 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -164.916 Base-Backbone interact. energy: 0.275 local terms energy: -176.480434 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -477.935964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.935964 (E_RNA) where: Base-Base interactions energy: -317.987 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.313 local terms energy: -159.635575 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.629 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -354.007093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.007093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.007093 (E_RNA) where: Base-Base interactions energy: -211.565 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.076 local terms energy: -142.366019 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -356.874951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.874951 (E_RNA) where: Base-Base interactions energy: -216.292 where: short stacking energy: -105.818 Base-Backbone interact. energy: 0.101 local terms energy: -140.683395 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -330.377851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.377851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.377851 (E_RNA) where: Base-Base interactions energy: -210.725 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.529 local terms energy: -119.123472 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -326.603022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.603022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.603022 (E_RNA) where: Base-Base interactions energy: -206.885 where: short stacking energy: -103.533 Base-Backbone interact. energy: 2.792 local terms energy: -122.510608 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -172.251958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.251958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.251958 (E_RNA) where: Base-Base interactions energy: -77.333 where: short stacking energy: -51.643 Base-Backbone interact. energy: -1.819 local terms energy: -93.099855 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -579.443870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.443870 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.614 local terms energy: -182.632468 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -544.091781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.091781 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -173.387 Base-Backbone interact. energy: 0.331 local terms energy: -167.372977 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -519.397570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.397570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397570 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.350 local terms energy: -176.732462 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -527.757645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757645 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.708 local terms energy: -175.122581 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -491.519429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.519429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.519429 (E_RNA) where: Base-Base interactions energy: -333.842 where: short stacking energy: -145.475 Base-Backbone interact. energy: 0.188 local terms energy: -157.865524 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.688 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -382.087178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.087178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.087178 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -110.251 Base-Backbone interact. energy: -1.857 local terms energy: -147.677031 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -350.212148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.212148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.212148 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.786 local terms energy: -122.370587 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -335.832954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.832954 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -92.996 Base-Backbone interact. energy: 0.742 local terms energy: -125.548098 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -325.211497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.211497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211497 (E_RNA) where: Base-Base interactions energy: -192.469 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.633 local terms energy: -132.108663 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -147.622615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.622615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.622615 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.620 local terms energy: -108.630539 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: 5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -589.562406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562406 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.374 local terms energy: -188.156778 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -56.709 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: 349 Temperature: 0.950000 Total energy: -551.775060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.775060 (E_RNA) where: Base-Base interactions energy: -366.053 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.679 local terms energy: -185.042460 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -518.109325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109325 (E_RNA) where: Base-Base interactions energy: -345.932 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.819 local terms energy: -171.357606 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -45.853 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -516.741164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.741164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.741164 (E_RNA) where: Base-Base interactions energy: -343.525 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.266 local terms energy: -172.950462 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -498.375072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.375072 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.121 local terms energy: -174.359457 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -452.195962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.195962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.195962 (E_RNA) where: Base-Base interactions energy: -297.089 where: short stacking energy: -127.821 Base-Backbone interact. energy: -0.902 local terms energy: -154.205343 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -39.645 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -359.745538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.745538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.745538 (E_RNA) where: Base-Base interactions energy: -228.942 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.760 local terms energy: -130.043926 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -330.684187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.684187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.684187 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.351 local terms energy: -129.152919 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -21.780 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -333.863547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.863547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.863547 (E_RNA) where: Base-Base interactions energy: -213.973 where: short stacking energy: -91.692 Base-Backbone interact. energy: -0.584 local terms energy: -119.306437 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -175.262277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.262277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.262277 (E_RNA) where: Base-Base interactions energy: -77.302 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.539 local terms energy: -97.421320 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -574.880008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880008 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -173.926 Base-Backbone interact. energy: -1.026 local terms energy: -180.142096 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -534.791396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791396 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.251 local terms energy: -178.558209 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -45.335 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -515.953198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953198 (E_RNA) where: Base-Base interactions energy: -354.082 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.135 local terms energy: -161.736268 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -41.120 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -541.358248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358248 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.168 local terms energy: -176.230095 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -514.597247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.597247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597247 (E_RNA) where: Base-Base interactions energy: -352.284 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.531 local terms energy: -161.782658 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.473 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -423.472460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.472460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.472460 (E_RNA) where: Base-Base interactions energy: -283.386 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.608 local terms energy: -139.478682 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -28.597 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -322.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.345287 (E_RNA) where: Base-Base interactions energy: -188.561 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.291 local terms energy: -133.493837 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.536 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -324.889937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.889937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.889937 (E_RNA) where: Base-Base interactions energy: -191.279 where: short stacking energy: -84.884 Base-Backbone interact. energy: -1.031 local terms energy: -132.580516 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -17.757 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -339.075309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.075309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.075309 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.195 local terms energy: -133.047703 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -161.660904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.660904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.660904 (E_RNA) where: Base-Base interactions energy: -79.674 where: short stacking energy: -56.998 Base-Backbone interact. energy: 1.141 local terms energy: -83.128276 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -584.758632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758632 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -174.718 Base-Backbone interact. energy: 2.005 local terms energy: -176.088812 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -542.260981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260981 (E_RNA) where: Base-Base interactions energy: -360.789 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.753 local terms energy: -180.718595 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.266 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -513.178478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.178478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178478 (E_RNA) where: Base-Base interactions energy: -353.593 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.440 local terms energy: -159.145390 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -44.742 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -510.126594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.126594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126594 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.095 local terms energy: -167.018175 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.124 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -495.468138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468138 (E_RNA) where: Base-Base interactions energy: -332.791 where: short stacking energy: -147.300 Base-Backbone interact. energy: -1.102 local terms energy: -161.575670 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -392.636636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.636636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.636636 (E_RNA) where: Base-Base interactions energy: -263.736 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.376 local terms energy: -128.524711 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -375.071569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.071569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.071569 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.314 local terms energy: -147.284152 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -329.015229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.015229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.015229 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.265 local terms energy: -111.773545 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -21.439 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -316.002365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.002365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.002365 (E_RNA) where: Base-Base interactions energy: -205.164 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.163 local terms energy: -110.675300 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -6.118 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: 351 Temperature: 1.350000 Total energy: -149.935900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.935900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.935900 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -47.518 Base-Backbone interact. energy: -0.831 local terms energy: -99.331748 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -574.655310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655310 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.241 local terms energy: -187.188734 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -549.796406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796406 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.174 local terms energy: -176.560618 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -52.191 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -525.040682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.040682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040682 (E_RNA) where: Base-Base interactions energy: -362.023 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.056 local terms energy: -162.962085 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -514.132867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132867 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.014 local terms energy: -179.157670 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -485.448116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448116 (E_RNA) where: Base-Base interactions energy: -320.279 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.557 local terms energy: -164.612015 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -375.375992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.375992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.375992 (E_RNA) where: Base-Base interactions energy: -235.925 where: short stacking energy: -101.189 Base-Backbone interact. energy: 0.942 local terms energy: -140.393209 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -358.188466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.188466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.188466 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.222 local terms energy: -130.822464 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -339.117266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.117266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.117266 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.514 local terms energy: -123.325669 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -20.734 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -328.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446411 (E_RNA) where: Base-Base interactions energy: -205.079 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.353 local terms energy: -123.015240 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -147.542544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.542544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.542544 (E_RNA) where: Base-Base interactions energy: -40.654 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.112 local terms energy: -106.776622 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -1.671 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -583.571040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571040 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.189 local terms energy: -185.379171 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -544.428819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.428819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428819 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.380 local terms energy: -180.056947 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -535.317992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.317992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.317992 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.614 local terms energy: -166.717951 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -495.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885008 (E_RNA) where: Base-Base interactions energy: -331.776 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.025 local terms energy: -164.083975 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -506.787963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787963 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.213 local terms energy: -151.109130 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -41.908 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -394.880253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.880253 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.048 local terms energy: -150.281302 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -376.427490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.427490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.427490 (E_RNA) where: Base-Base interactions energy: -238.438 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.759 local terms energy: -137.231030 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -345.459735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.459735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.459735 (E_RNA) where: Base-Base interactions energy: -217.616 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.298 local terms energy: -127.545248 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -12.679 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -326.092037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.092037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.092037 (E_RNA) where: Base-Base interactions energy: -197.045 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.881 local terms energy: -128.166609 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -162.161204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.161204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.161204 (E_RNA) where: Base-Base interactions energy: -62.809 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.711 local terms energy: -98.641223 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -591.768949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.768949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768949 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -171.058 Base-Backbone interact. energy: -1.269 local terms energy: -184.987526 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -541.253199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.253199 (E_RNA) where: Base-Base interactions energy: -370.382 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.305 local terms energy: -170.566683 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -45.853 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -536.270767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270767 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.163 local terms energy: -169.572635 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -47.941 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -515.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332651 (E_RNA) where: Base-Base interactions energy: -343.853 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.099 local terms energy: -171.380689 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -510.208065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.208065 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.048 local terms energy: -157.539054 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.845 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -408.169720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.169720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.169720 (E_RNA) where: Base-Base interactions energy: -259.760 where: short stacking energy: -115.404 Base-Backbone interact. energy: 0.984 local terms energy: -149.393684 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -367.414603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414603 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.796 local terms energy: -133.288951 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -353.808469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.808469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.808469 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -104.238 Base-Backbone interact. energy: -0.206 local terms energy: -127.378613 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -332.429649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.429649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429649 (E_RNA) where: Base-Base interactions energy: -208.699 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.276 local terms energy: -123.454036 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -144.915511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.915511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.915511 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -37.069 Base-Backbone interact. energy: 0.781 local terms energy: -92.173318 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: 9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -581.428191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428191 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.355 local terms energy: -182.577624 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -554.918828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918828 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.179 local terms energy: -176.216508 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -507.226063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.226063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226063 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.739 local terms energy: -156.567699 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -39.332 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: 355 Temperature: 1.050000 Total energy: -519.717585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.717585 (E_RNA) where: Base-Base interactions energy: -349.127 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.105 local terms energy: -170.485909 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -524.176482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.176482 (E_RNA) where: Base-Base interactions energy: -357.791 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.966 local terms energy: -165.419635 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -47.788 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -397.030865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.030865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.030865 (E_RNA) where: Base-Base interactions energy: -250.906 where: short stacking energy: -119.601 Base-Backbone interact. energy: -1.650 local terms energy: -144.475029 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -26.928 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -350.001981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.001981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.001981 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.305 local terms energy: -137.105020 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -25.785 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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -345.774685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.774685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.774685 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -100.903 Base-Backbone interact. energy: -0.303 local terms energy: -131.755710 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -349.156922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.156922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.156922 (E_RNA) where: Base-Base interactions energy: -219.896 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.636 local terms energy: -128.624912 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -163.895416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.895416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.895416 (E_RNA) where: Base-Base interactions energy: -64.043 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.286 local terms energy: -99.566625 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: 0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -536.110738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.110738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110738 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.022 local terms energy: -180.844338 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -580.576254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576254 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -174.719 Base-Backbone interact. energy: -1.497 local terms energy: -172.874309 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.873 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -520.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088941 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.044 local terms energy: -176.218812 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -511.137209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.137209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.137209 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.025 local terms energy: -167.293741 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -42.773 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -517.028821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.028821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028821 (E_RNA) where: Base-Base interactions energy: -348.359 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.257 local terms energy: -168.412962 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -395.060666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.060666 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.314 local terms energy: -143.643836 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -368.327662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.327662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.327662 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.106 local terms energy: -134.702668 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -323.944213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.944213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.944213 (E_RNA) where: Base-Base interactions energy: -212.756 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.651 local terms energy: -110.537927 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -298.372858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.372858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372858 (E_RNA) where: Base-Base interactions energy: -188.406 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.865 local terms energy: -109.101543 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -13.183 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -156.501173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.501173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.501173 (E_RNA) where: Base-Base interactions energy: -59.064 where: short stacking energy: -39.138 Base-Backbone interact. energy: -0.643 local terms energy: -96.794412 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -541.857442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857442 (E_RNA) where: Base-Base interactions energy: -358.760 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.054 local terms energy: -183.043701 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -46.059 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: 357 Temperature: 0.950000 Total energy: -582.769656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769656 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.489 local terms energy: -179.641869 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.822 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -522.639584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.639584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639584 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.743 local terms energy: -170.088069 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.834 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -541.173386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173386 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.081 local terms energy: -167.349707 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -51.278 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -511.170559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.170559 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -154.931 Base-Backbone interact. energy: 0.394 local terms energy: -158.322284 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -380.513669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.513669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.513669 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -116.504 Base-Backbone interact. energy: 0.366 local terms energy: -137.015815 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -22.244 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -359.101609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.101609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101609 (E_RNA) where: Base-Base interactions energy: -240.588 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.668 local terms energy: -117.845481 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -23.538 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -331.004845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.004845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.004845 (E_RNA) where: Base-Base interactions energy: -211.822 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.731 local terms energy: -118.451941 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -314.352086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352086 (E_RNA) where: Base-Base interactions energy: -193.896 where: short stacking energy: -84.868 Base-Backbone interact. energy: -1.240 local terms energy: -119.215813 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -162.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.909729 (E_RNA) where: Base-Base interactions energy: -57.496 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.325 local terms energy: -105.088555 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190327 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -173.993 Base-Backbone interact. energy: -2.459 local terms energy: -192.736777 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -534.368591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368591 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.417 local terms energy: -174.298757 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -532.821475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.821475 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.967 local terms energy: -168.103889 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -522.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072018 (E_RNA) where: Base-Base interactions energy: -354.060 where: short stacking energy: -157.262 Base-Backbone interact. energy: 1.925 local terms energy: -169.936867 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.379 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -494.959224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.959224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.959224 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.260 local terms energy: -156.794413 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -39.814 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: 358 Temperature: 1.150000 Total energy: -373.518137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.518137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.518137 (E_RNA) where: Base-Base interactions energy: -233.437 where: short stacking energy: -98.443 Base-Backbone interact. energy: 0.390 local terms energy: -140.471403 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -356.618939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.618939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.618939 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.247 local terms energy: -132.485341 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -335.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.939862 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -88.593 Base-Backbone interact. energy: 1.801 local terms energy: -118.902540 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -304.263166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.263166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263166 (E_RNA) where: Base-Base interactions energy: -195.927 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.908 local terms energy: -107.427969 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -9.245 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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -158.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.249010 (E_RNA) where: Base-Base interactions energy: -48.177 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.223 local terms energy: -109.848290 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: 3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -569.616792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.616792 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -161.650 Base-Backbone interact. energy: -1.707 local terms energy: -175.758724 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.166 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -535.953228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953228 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.973 local terms energy: -183.907786 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -532.738855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738855 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.796 local terms energy: -173.173173 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -43.681 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -532.687121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687121 (E_RNA) where: Base-Base interactions energy: -364.488 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.139 local terms energy: -168.060423 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -516.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.155904 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -156.323 Base-Backbone interact. energy: 1.080 local terms energy: -159.883862 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.026 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: 359 Temperature: 1.150000 Total energy: -369.683676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.683676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.683676 (E_RNA) where: Base-Base interactions energy: -216.681 where: short stacking energy: -97.306 Base-Backbone interact. energy: 0.376 local terms energy: -153.378715 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -25.283 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -347.060781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060781 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -96.279 Base-Backbone interact. energy: -0.723 local terms energy: -126.050637 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -343.903265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.903265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.903265 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.511 local terms energy: -119.091860 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -334.420057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.420057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.420057 (E_RNA) where: Base-Base interactions energy: -226.859 where: short stacking energy: -96.470 Base-Backbone interact. energy: 1.657 local terms energy: -109.218210 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -160.366121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.366121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.366121 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -48.018 Base-Backbone interact. energy: 1.035 local terms energy: -104.861884 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -578.405414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405414 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.263 local terms energy: -183.401057 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -535.859579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859579 (E_RNA) where: Base-Base interactions energy: -361.931 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.363 local terms energy: -173.565503 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -544.549041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.549041 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.228 local terms energy: -169.578696 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -522.800098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.800098 (E_RNA) where: Base-Base interactions energy: -351.191 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.173 local terms energy: -171.436011 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -521.671596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.671596 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -161.570 Base-Backbone interact. energy: 1.343 local terms energy: -163.802907 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -42.428 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -371.787445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.787445 (E_RNA) where: Base-Base interactions energy: -232.405 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.080 local terms energy: -139.302333 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -376.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.017645 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -97.063 Base-Backbone interact. energy: -1.043 local terms energy: -124.933629 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -19.642 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: 360 Temperature: 1.250000 Total energy: -339.831709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.831709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.831709 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -97.458 Base-Backbone interact. energy: -0.197 local terms energy: -125.232634 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -301.756487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.756487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756487 (E_RNA) where: Base-Base interactions energy: -196.352 where: short stacking energy: -83.755 Base-Backbone interact. energy: 0.858 local terms energy: -106.262496 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -12.062 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -148.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.452015 (E_RNA) where: Base-Base interactions energy: -52.745 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.404 local terms energy: -95.303408 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.189 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -567.308793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308793 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.019 local terms energy: -188.955150 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -55.391 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: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -550.823288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.823288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823288 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.107 local terms energy: -166.338894 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -45.984 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -536.697095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.697095 (E_RNA) where: Base-Base interactions energy: -363.726 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.290 local terms energy: -172.681682 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -53.605 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: 361 Temperature: 1.050000 Total energy: -544.286434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.286434 (E_RNA) where: Base-Base interactions energy: -373.827 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.068 local terms energy: -170.390986 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -497.833055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833055 (E_RNA) where: Base-Base interactions energy: -335.330 where: short stacking energy: -148.530 Base-Backbone interact. energy: 0.315 local terms energy: -162.817530 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -383.253975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.253975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.253975 (E_RNA) where: Base-Base interactions energy: -241.804 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.123 local terms energy: -141.326380 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -374.725693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.725693 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -106.823 Base-Backbone interact. energy: -1.003 local terms energy: -136.453525 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -345.239455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.239455 (E_RNA) where: Base-Base interactions energy: -200.426 where: short stacking energy: -88.877 Base-Backbone interact. energy: 0.630 local terms energy: -145.443708 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -348.917529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.917529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917529 (E_RNA) where: Base-Base interactions energy: -218.283 where: short stacking energy: -102.401 Base-Backbone interact. energy: 0.289 local terms energy: -130.923985 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -156.803594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.803594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.803594 (E_RNA) where: Base-Base interactions energy: -41.482 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.750 local terms energy: -114.571752 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -576.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098497 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.082 local terms energy: -183.012063 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -565.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176717 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.972 local terms energy: -177.826382 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -51.821 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -551.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.451765 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.673 local terms energy: -170.232870 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -517.876774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.876774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876774 (E_RNA) where: Base-Base interactions energy: -350.147 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.028 local terms energy: -167.701660 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -510.266605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.266605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266605 (E_RNA) where: Base-Base interactions energy: -347.812 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.371 local terms energy: -162.084454 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -368.497628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497628 (E_RNA) where: Base-Base interactions energy: -218.028 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.173 local terms energy: -150.296331 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -30.078 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -366.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503241 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -104.137 Base-Backbone interact. energy: 0.010 local terms energy: -130.475980 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -355.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.254322 (E_RNA) where: Base-Base interactions energy: -222.634 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.085 local terms energy: -132.535356 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -23.308 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -339.012853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.012853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.012853 (E_RNA) where: Base-Base interactions energy: -216.526 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.776 local terms energy: -121.711051 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -155.448202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.448202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.448202 (E_RNA) where: Base-Base interactions energy: -52.770 where: short stacking energy: -49.321 Base-Backbone interact. energy: 0.244 local terms energy: -102.922008 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -580.435512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435512 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.000 local terms energy: -174.444502 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -54.505 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -570.462318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462318 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -177.792 Base-Backbone interact. energy: -0.971 local terms energy: -168.315173 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -537.760804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.760804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760804 (E_RNA) where: Base-Base interactions energy: -355.075 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.038 local terms energy: -182.648507 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -52.605 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -519.414755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.414755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414755 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -156.153 Base-Backbone interact. energy: 1.159 local terms energy: -166.730784 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -40.141 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -483.260603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.260603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.260603 (E_RNA) where: Base-Base interactions energy: -336.794 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.052 local terms energy: -146.414411 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -374.063755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.063755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063755 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -115.762 Base-Backbone interact. energy: 3.172 local terms energy: -145.612631 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -345.134848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.134848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.134848 (E_RNA) where: Base-Base interactions energy: -211.481 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.412 local terms energy: -133.242707 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -345.860071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.860071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.860071 (E_RNA) where: Base-Base interactions energy: -213.536 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.264 local terms energy: -132.060165 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -327.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970163 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -94.295 Base-Backbone interact. energy: 0.350 local terms energy: -124.340047 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -147.567206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.567206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.567206 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -48.376 Base-Backbone interact. energy: 0.105 local terms energy: -84.150570 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -0.866 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -576.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436202 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.231 local terms energy: -175.370436 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -52.245 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -557.187504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187504 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.599 local terms energy: -171.996211 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.347 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -534.215625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.215625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215625 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.207 local terms energy: -166.708460 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -505.398229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398229 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.019 local terms energy: -162.463573 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -500.606371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.606371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606371 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.557 local terms energy: -152.146927 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -363.022860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.022860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.022860 (E_RNA) where: Base-Base interactions energy: -233.906 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.191 local terms energy: -128.925527 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -358.603777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.603777 (E_RNA) where: Base-Base interactions energy: -228.935 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.105 local terms energy: -129.564021 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -354.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.623900 (E_RNA) where: Base-Base interactions energy: -215.127 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.084 local terms energy: -139.413248 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -323.922961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.922961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.922961 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -87.588 Base-Backbone interact. energy: 1.118 local terms energy: -112.225578 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -154.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.482303 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -39.767 Base-Backbone interact. energy: -0.443 local terms energy: -95.326150 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: 7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -577.208704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.208704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.208704 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.603 local terms energy: -187.055762 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -548.041779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041779 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.031 local terms energy: -179.525180 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -542.688004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688004 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -165.813 Base-Backbone interact. energy: -1.543 local terms energy: -163.948957 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -518.315862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.315862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315862 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -161.950 Base-Backbone interact. energy: 1.173 local terms energy: -165.204861 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.910 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -497.934887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.934887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.934887 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.355 local terms energy: -145.433161 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -359.888443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.888443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888443 (E_RNA) where: Base-Base interactions energy: -212.846 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.639 local terms energy: -146.402899 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -21.231 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -335.398896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398896 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -100.599 Base-Backbone interact. energy: 0.055 local terms energy: -129.270721 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -19.330 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -344.071276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.071276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.071276 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -100.214 Base-Backbone interact. energy: -1.326 local terms energy: -115.074469 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.607 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -329.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.779182 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -92.561 Base-Backbone interact. energy: 0.251 local terms energy: -122.793662 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -194.697903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.697903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.697903 (E_RNA) where: Base-Base interactions energy: -80.140 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.512 local terms energy: -114.046122 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -4.518 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -582.993098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993098 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.721 local terms energy: -189.531761 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -55.315 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -548.393402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393402 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -167.237 Base-Backbone interact. energy: 0.094 local terms energy: -170.205135 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.902 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -513.005733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.005733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005733 (E_RNA) where: Base-Base interactions energy: -358.292 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.316 local terms energy: -154.397422 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.376 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -507.862306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862306 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.518 local terms energy: -152.509134 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -489.252656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.252656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.252656 (E_RNA) where: Base-Base interactions energy: -317.787 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.133 local terms energy: -171.332740 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -44.327 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -359.863965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.863965 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -99.746 Base-Backbone interact. energy: 0.855 local terms energy: -118.721632 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -362.120908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.120908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.120908 (E_RNA) where: Base-Base interactions energy: -222.984 where: short stacking energy: -101.501 Base-Backbone interact. energy: -1.008 local terms energy: -138.129570 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -348.499831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.499831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.499831 (E_RNA) where: Base-Base interactions energy: -229.408 where: short stacking energy: -95.924 Base-Backbone interact. energy: 0.850 local terms energy: -119.941834 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -336.223643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.223643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.223643 (E_RNA) where: Base-Base interactions energy: -214.667 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.228 local terms energy: -121.328306 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -160.506252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.506252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.506252 (E_RNA) where: Base-Base interactions energy: -65.956 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.934 local terms energy: -93.615627 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -593.287920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287920 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -195.203 Base-Backbone interact. energy: -0.070 local terms energy: -182.629702 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -58.818 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -542.879804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879804 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.394 local terms energy: -170.497234 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -513.592534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.592534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.592534 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.661 local terms energy: -169.338448 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.370 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: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -528.961627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961627 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.125 local terms energy: -165.484948 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -51.742 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -493.939806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.939806 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.166 local terms energy: -157.898519 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -396.886590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.886590 (E_RNA) where: Base-Base interactions energy: -260.036 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.205 local terms energy: -136.645652 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -347.338844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.338844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.338844 (E_RNA) where: Base-Base interactions energy: -209.967 where: short stacking energy: -97.373 Base-Backbone interact. energy: -1.240 local terms energy: -136.132137 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -25.116 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -342.776531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.776531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.776531 (E_RNA) where: Base-Base interactions energy: -202.833 where: short stacking energy: -90.937 Base-Backbone interact. energy: 0.990 local terms energy: -140.933519 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -328.024796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.024796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.024796 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.803 local terms energy: -127.950222 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -26.630 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -162.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.825752 (E_RNA) where: Base-Base interactions energy: -53.403 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.260 local terms energy: -109.163065 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -583.332459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332459 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.703 local terms energy: -186.279324 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -50.460 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: 368 Temperature: 0.950000 Total energy: -553.885391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885391 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.454 local terms energy: -179.881322 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -533.150712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.150712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150712 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.405 local terms energy: -174.749131 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -509.326431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.326431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.326431 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.552 local terms energy: -175.669868 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -47.597 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -473.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.311469 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -126.991 Base-Backbone interact. energy: -0.457 local terms energy: -161.773899 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -397.977501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.977501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.977501 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.266 local terms energy: -133.229797 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -379.424947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.424947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.424947 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.200 local terms energy: -140.768361 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -352.091457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.091457 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.235 local terms energy: -123.111262 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -341.575438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.575438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.575438 (E_RNA) where: Base-Base interactions energy: -204.809 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.527 local terms energy: -136.240192 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -143.991002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.991002 (E_RNA) where: Base-Base interactions energy: -54.697 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.449 local terms energy: -88.844981 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -571.830334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830334 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.775 local terms energy: -167.720474 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -556.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271127 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.513 local terms energy: -179.160554 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -52.531 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -526.436473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.436473 (E_RNA) where: Base-Base interactions energy: -352.708 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.089 local terms energy: -173.639987 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -55.041 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -526.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669388 (E_RNA) where: Base-Base interactions energy: -355.910 where: short stacking energy: -153.443 Base-Backbone interact. energy: 0.867 local terms energy: -171.626169 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -496.432759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.432759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.432759 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -148.114 Base-Backbone interact. energy: 0.642 local terms energy: -159.259115 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.280 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: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -420.026696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.026696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.026696 (E_RNA) where: Base-Base interactions energy: -279.996 where: short stacking energy: -129.577 Base-Backbone interact. energy: 0.552 local terms energy: -140.582723 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -373.413779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.413779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413779 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.044 local terms energy: -138.217617 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -32.058 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -333.840486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840486 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.522 local terms energy: -126.169676 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -333.216517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.216517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.216517 (E_RNA) where: Base-Base interactions energy: -208.949 where: short stacking energy: -97.491 Base-Backbone interact. energy: 2.094 local terms energy: -126.360612 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -20.127 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -153.403103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.403103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.403103 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -44.806 Base-Backbone interact. energy: 2.340 local terms energy: -108.842240 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -572.724642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724642 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.517 local terms energy: -181.199960 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -559.225118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225118 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.009 local terms energy: -171.652690 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -529.030210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.030210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030210 (E_RNA) where: Base-Base interactions energy: -352.063 where: short stacking energy: -151.636 Base-Backbone interact. energy: 0.374 local terms energy: -177.341910 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.681 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -501.242738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242738 (E_RNA) where: Base-Base interactions energy: -344.765 where: short stacking energy: -147.478 Base-Backbone interact. energy: -1.305 local terms energy: -155.172979 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -46.719 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -503.304090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.304090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304090 (E_RNA) where: Base-Base interactions energy: -349.641 where: short stacking energy: -156.215 Base-Backbone interact. energy: 0.071 local terms energy: -153.734019 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -34.316 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -403.408072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.408072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.408072 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -102.513 Base-Backbone interact. energy: -0.427 local terms energy: -140.834263 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -27.517 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -354.127304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.127304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127304 (E_RNA) where: Base-Base interactions energy: -217.208 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.934 local terms energy: -135.984815 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -12.036 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: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -350.698041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.698041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.698041 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.331 local terms energy: -133.578906 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -311.208582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.208582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.208582 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.158 local terms energy: -104.570184 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -156.539390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.539390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.539390 (E_RNA) where: Base-Base interactions energy: -48.863 where: short stacking energy: -44.651 Base-Backbone interact. energy: -0.324 local terms energy: -107.352909 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -576.462318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462318 (E_RNA) where: Base-Base interactions energy: -399.930 where: short stacking energy: -170.223 Base-Backbone interact. energy: -1.064 local terms energy: -175.468164 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -552.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345343 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.936 local terms energy: -173.306685 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -53.229 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -539.587835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587835 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.083 local terms energy: -176.247030 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.632 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -525.851584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.851584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851584 (E_RNA) where: Base-Base interactions energy: -354.527 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.890 local terms energy: -170.434553 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -37.088 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: 371 Temperature: 1.100000 Total energy: -504.588526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588526 (E_RNA) where: Base-Base interactions energy: -336.060 where: short stacking energy: -159.464 Base-Backbone interact. energy: 0.351 local terms energy: -168.880267 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -375.352906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.352906 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.192 local terms energy: -149.157713 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.888 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -374.809501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.809501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.809501 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -88.426 Base-Backbone interact. energy: -1.137 local terms energy: -121.699293 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -337.914235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.914235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.914235 (E_RNA) where: Base-Base interactions energy: -203.572 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.065 local terms energy: -134.277430 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -308.834556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.834556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.834556 (E_RNA) where: Base-Base interactions energy: -182.890 where: short stacking energy: -75.862 Base-Backbone interact. energy: 0.842 local terms energy: -126.787029 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -148.484125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.484125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.484125 (E_RNA) where: Base-Base interactions energy: -54.472 where: short stacking energy: -49.546 Base-Backbone interact. energy: 2.626 local terms energy: -96.638080 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -0.464 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -567.885652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.885652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885652 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.218 local terms energy: -176.613010 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -562.589762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589762 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -170.946 Base-Backbone interact. energy: 0.062 local terms energy: -181.677274 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -51.264 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -542.477626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.477626 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.700 local terms energy: -172.430097 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -506.039712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039712 (E_RNA) where: Base-Base interactions energy: -347.044 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.303 local terms energy: -158.692694 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -41.768 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: 372 Temperature: 1.100000 Total energy: -506.913116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913116 (E_RNA) where: Base-Base interactions energy: -335.176 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.398 local terms energy: -171.338465 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -367.840746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.840746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.840746 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -124.305 Base-Backbone interact. energy: 1.038 local terms energy: -136.935610 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -343.433579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.433579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.433579 (E_RNA) where: Base-Base interactions energy: -213.707 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.613 local terms energy: -129.113355 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -340.645998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645998 (E_RNA) where: Base-Base interactions energy: -223.063 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.066 local terms energy: -117.517075 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -311.778529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.778529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.778529 (E_RNA) where: Base-Base interactions energy: -198.172 where: short stacking energy: -89.510 Base-Backbone interact. energy: 0.586 local terms energy: -114.192481 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -144.487043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.487043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.487043 (E_RNA) where: Base-Base interactions energy: -54.422 where: short stacking energy: -47.088 Base-Backbone interact. energy: 0.912 local terms energy: -90.977146 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -566.913556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913556 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -178.819 Base-Backbone interact. energy: -0.201 local terms energy: -167.484825 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -558.134361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134361 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.181 local terms energy: -173.012355 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -538.188198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188198 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.003 local terms energy: -168.308020 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.260 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: 373 Temperature: 1.050000 Total energy: -514.456221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456221 (E_RNA) where: Base-Base interactions energy: -338.918 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.601 local terms energy: -174.937196 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -48.769 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -508.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713919 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -147.014 Base-Backbone interact. energy: 0.394 local terms energy: -163.026256 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -366.421370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.421370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421370 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.152 local terms energy: -138.461378 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -345.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868888 (E_RNA) where: Base-Base interactions energy: -219.492 where: short stacking energy: -96.662 Base-Backbone interact. energy: 0.918 local terms energy: -127.294862 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -328.625229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.625229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.625229 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -92.465 Base-Backbone interact. energy: -2.372 local terms energy: -119.412318 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -318.411552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.411552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.411552 (E_RNA) where: Base-Base interactions energy: -205.094 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.586 local terms energy: -112.731843 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -151.015677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.015677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.015677 (E_RNA) where: Base-Base interactions energy: -51.105 where: short stacking energy: -49.657 Base-Backbone interact. energy: -0.390 local terms energy: -99.520991 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -570.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359671 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -166.775 Base-Backbone interact. energy: 0.274 local terms energy: -171.711268 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.884 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -569.667904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.667904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667904 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.284 local terms energy: -178.300710 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -53.434 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -549.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.948342 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.335 local terms energy: -176.605925 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -516.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913753 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -154.007 Base-Backbone interact. energy: -1.168 local terms energy: -162.739596 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -512.205014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.205014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.205014 (E_RNA) where: Base-Base interactions energy: -347.663 where: short stacking energy: -156.771 Base-Backbone interact. energy: 0.303 local terms energy: -164.844780 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -42.682 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: 374 Temperature: 1.150000 Total energy: -364.044566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.044566 (E_RNA) where: Base-Base interactions energy: -218.874 where: short stacking energy: -106.699 Base-Backbone interact. energy: 1.016 local terms energy: -146.186332 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -29.574 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: 374 Temperature: 1.200000 Total energy: -353.405845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.405845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.405845 (E_RNA) where: Base-Base interactions energy: -220.207 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.061 local terms energy: -133.137082 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -344.484884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.484884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.484884 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -104.862 Base-Backbone interact. energy: 1.116 local terms energy: -137.512271 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -320.433005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.433005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.433005 (E_RNA) where: Base-Base interactions energy: -211.220 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.199 local terms energy: -109.014071 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -147.981239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.981239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.981239 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -39.493 Base-Backbone interact. energy: 0.472 local terms energy: -100.539257 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: 1.407 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -568.785527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785527 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -169.761 Base-Backbone interact. energy: 1.375 local terms energy: -183.555164 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -52.589 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -545.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592784 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.320 local terms energy: -173.097749 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.125 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -559.195249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.195249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.195249 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.305 local terms energy: -174.923464 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -522.839995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.839995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.839995 (E_RNA) where: Base-Base interactions energy: -356.064 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.631 local terms energy: -166.145654 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -502.321051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.321051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.321051 (E_RNA) where: Base-Base interactions energy: -337.029 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.362 local terms energy: -164.929895 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -44.591 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -375.485442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.485442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.485442 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.228 local terms energy: -145.349569 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -31.920 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -370.062826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.062826 (E_RNA) where: Base-Base interactions energy: -242.579 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.062 local terms energy: -127.421976 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -343.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.177792 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.130 local terms energy: -133.065399 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.202 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -330.095010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.095010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.095010 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.976 local terms energy: -131.833876 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -22.769 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -159.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.769081 (E_RNA) where: Base-Base interactions energy: -62.498 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.194 local terms energy: -97.077223 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -558.709054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709054 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.741 local terms energy: -168.280459 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -584.457239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.457239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457239 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.896 local terms energy: -188.633767 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -515.018004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.018004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.018004 (E_RNA) where: Base-Base interactions energy: -345.363 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.105 local terms energy: -169.549343 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.629 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -543.778622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778622 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -166.786 Base-Backbone interact. energy: 0.250 local terms energy: -180.816491 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -54.803 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -498.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832036 (E_RNA) where: Base-Base interactions energy: -335.725 where: short stacking energy: -152.916 Base-Backbone interact. energy: 0.667 local terms energy: -163.774506 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -381.880886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.880886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.880886 (E_RNA) where: Base-Base interactions energy: -237.405 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.322 local terms energy: -144.153007 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -351.613438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.613438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613438 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.524 local terms energy: -135.540331 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -339.496174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.496174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496174 (E_RNA) where: Base-Base interactions energy: -208.034 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.217 local terms energy: -131.245422 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -322.946672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.946672 (E_RNA) where: Base-Base interactions energy: -204.752 where: short stacking energy: -104.316 Base-Backbone interact. energy: 0.691 local terms energy: -118.886287 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -19.593 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: 376 Temperature: 1.350000 Total energy: -150.377204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.377204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.377204 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -54.016 Base-Backbone interact. energy: -0.521 local terms energy: -95.293369 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.520 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -561.427360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.427360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.427360 (E_RNA) where: Base-Base interactions energy: -381.026 where: short stacking energy: -160.970 Base-Backbone interact. energy: 0.735 local terms energy: -181.137177 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -562.457858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457858 (E_RNA) where: Base-Base interactions energy: -379.302 where: short stacking energy: -165.164 Base-Backbone interact. energy: -1.866 local terms energy: -181.289509 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -50.772 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -508.252179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.252179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.252179 (E_RNA) where: Base-Base interactions energy: -344.536 where: short stacking energy: -149.881 Base-Backbone interact. energy: -1.020 local terms energy: -162.696257 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -42.217 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -517.745355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.745355 (E_RNA) where: Base-Base interactions energy: -341.351 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.674 local terms energy: -175.719713 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -500.081531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081531 (E_RNA) where: Base-Base interactions energy: -337.464 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.118 local terms energy: -162.498667 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -44.165 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: 377 Temperature: 1.150000 Total energy: -357.214013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.214013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.214013 (E_RNA) where: Base-Base interactions energy: -224.919 where: short stacking energy: -107.925 Base-Backbone interact. energy: 2.056 local terms energy: -134.351272 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.078 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -383.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.804839 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.054 local terms energy: -136.600933 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -334.207735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.207735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.207735 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -98.811 Base-Backbone interact. energy: 4.222 local terms energy: -134.182126 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -332.752901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.752901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752901 (E_RNA) where: Base-Base interactions energy: -207.783 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.824 local terms energy: -124.146469 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -152.503653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.503653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.503653 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.446 local terms energy: -103.483273 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -563.538286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538286 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.018 local terms energy: -182.788097 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -559.015159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.015159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015159 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.678 local terms energy: -184.440083 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -559.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466591 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.422 local terms energy: -187.969405 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -52.404 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -509.887771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.887771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.887771 (E_RNA) where: Base-Base interactions energy: -341.195 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.155 local terms energy: -168.538023 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -497.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.651284 (E_RNA) where: Base-Base interactions energy: -337.598 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.600 local terms energy: -159.453747 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -366.894432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.894432 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.878 local terms energy: -142.997230 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.170 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: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -354.357732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357732 (E_RNA) where: Base-Base interactions energy: -217.214 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.130 local terms energy: -137.012910 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -346.533249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.533249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.533249 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -102.653 Base-Backbone interact. energy: -0.097 local terms energy: -128.716325 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -327.175137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.175137 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -99.005 Base-Backbone interact. energy: 0.218 local terms energy: -125.291799 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -142.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.087498 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.282 local terms energy: -99.846751 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -1.174 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: 379 Temperature: 0.900000 Total energy: -558.990310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990310 (E_RNA) where: Base-Base interactions energy: -387.921 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.054 local terms energy: -171.015360 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -552.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.801626 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.164 local terms energy: -180.760857 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.033 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -555.350939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350939 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.390 local terms energy: -174.811405 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -43.682 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -507.323175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.323175 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.371 local terms energy: -167.078598 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.382 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -481.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.548980 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -139.266 Base-Backbone interact. energy: 0.031 local terms energy: -146.401416 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -35.401 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -375.971442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.971442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971442 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.566 local terms energy: -152.908175 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -343.568942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.568942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.568942 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -101.214 Base-Backbone interact. energy: -1.319 local terms energy: -120.431766 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.462 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -340.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984516 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -94.544 Base-Backbone interact. energy: 0.384 local terms energy: -127.069950 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -319.206701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.206701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.206701 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.791 local terms energy: -114.826673 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -154.422090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.422090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.422090 (E_RNA) where: Base-Base interactions energy: -53.927 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.342 local terms energy: -100.152728 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -551.014316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.014316 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -168.142 Base-Backbone interact. energy: -1.243 local terms energy: -176.939032 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -555.530684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530684 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.144 local terms energy: -174.884771 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -536.482774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482774 (E_RNA) where: Base-Base interactions energy: -364.275 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.528 local terms energy: -171.679574 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.741 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -572.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069635 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -157.931 Base-Backbone interact. energy: 1.909 local terms energy: -187.667798 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -484.741685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.741685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.741685 (E_RNA) where: Base-Base interactions energy: -323.809 where: short stacking energy: -136.592 Base-Backbone interact. energy: -1.048 local terms energy: -159.884899 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -38.662 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -351.731777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.731777 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.126 local terms energy: -144.608935 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -366.878457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.878457 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.278 local terms energy: -150.240732 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -317.735685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735685 (E_RNA) where: Base-Base interactions energy: -190.390 where: short stacking energy: -96.304 Base-Backbone interact. energy: 0.216 local terms energy: -127.561829 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -320.752843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.752843 (E_RNA) where: Base-Base interactions energy: -207.639 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.397 local terms energy: -112.717144 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -148.763649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.763649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.763649 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.088 local terms energy: -93.959804 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -554.769987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769987 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.128 local terms energy: -173.733929 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -536.071096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071096 (E_RNA) where: Base-Base interactions energy: -356.913 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.606 local terms energy: -178.551889 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.676 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -537.044852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.044852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044852 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.164 local terms energy: -170.669559 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -542.653412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653412 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -157.292 Base-Backbone interact. energy: 2.388 local terms energy: -172.998093 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -41.910 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -487.261135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.261135 (E_RNA) where: Base-Base interactions energy: -344.436 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.338 local terms energy: -142.487304 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -373.731324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.731324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.731324 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.272 local terms energy: -155.020894 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -338.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.967168 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.144 local terms energy: -130.930373 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.936 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -317.670299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.670299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.670299 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.251 local terms energy: -112.001463 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -328.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.858604 (E_RNA) where: Base-Base interactions energy: -214.648 where: short stacking energy: -92.124 Base-Backbone interact. energy: 0.400 local terms energy: -114.610312 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -17.322 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -153.248778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.248778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.248778 (E_RNA) where: Base-Base interactions energy: -53.820 where: short stacking energy: -52.227 Base-Backbone interact. energy: 0.246 local terms energy: -99.675500 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -573.535363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535363 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.069 local terms energy: -174.494393 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -41.185 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -534.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147617 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.145 local terms energy: -167.883810 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -530.463777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463777 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -147.624 Base-Backbone interact. energy: 0.537 local terms energy: -170.648238 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -45.037 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -539.694900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694900 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.143 local terms energy: -176.529893 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.720 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -484.714988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.714988 (E_RNA) where: Base-Base interactions energy: -320.552 where: short stacking energy: -139.859 Base-Backbone interact. energy: 0.625 local terms energy: -164.788366 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -371.525245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.525245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.525245 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -102.163 Base-Backbone interact. energy: 0.007 local terms energy: -135.029995 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -15.846 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -340.714889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.714889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714889 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -99.491 Base-Backbone interact. energy: 2.370 local terms energy: -132.852073 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -328.905050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.905050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.905050 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -93.011 Base-Backbone interact. energy: -0.242 local terms energy: -120.812188 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -307.764610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.764610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.764610 (E_RNA) where: Base-Base interactions energy: -184.951 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.405 local terms energy: -122.408872 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -159.960561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.960561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.960561 (E_RNA) where: Base-Base interactions energy: -43.866 where: short stacking energy: -37.736 Base-Backbone interact. energy: -0.762 local terms energy: -115.332900 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -3.219 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -547.442468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.442468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442468 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.179 local terms energy: -164.871020 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -43.454 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -545.546098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546098 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -157.001 Base-Backbone interact. energy: 0.359 local terms energy: -180.676118 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.347 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -518.756659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.756659 (E_RNA) where: Base-Base interactions energy: -361.382 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.048 local terms energy: -157.326919 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -525.595113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.595113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595113 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.700 local terms energy: -169.283312 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -52.543 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -455.266143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.266143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.266143 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.737 local terms energy: -136.388975 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.826 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -364.262333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262333 (E_RNA) where: Base-Base interactions energy: -228.117 where: short stacking energy: -111.188 Base-Backbone interact. energy: -1.265 local terms energy: -134.879530 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.732 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -346.710371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.710371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.710371 (E_RNA) where: Base-Base interactions energy: -216.740 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.533 local terms energy: -129.437032 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -357.139774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.139774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139774 (E_RNA) where: Base-Base interactions energy: -233.583 where: short stacking energy: -106.081 Base-Backbone interact. energy: 1.787 local terms energy: -125.343928 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -307.965704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.965704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.965704 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -83.120 Base-Backbone interact. energy: 0.286 local terms energy: -116.500569 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -17.988 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: 383 Temperature: 1.350000 Total energy: -149.999721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.999721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.999721 (E_RNA) where: Base-Base interactions energy: -46.215 where: short stacking energy: -45.391 Base-Backbone interact. energy: -0.581 local terms energy: -103.203809 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.570 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -568.536224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.536224 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.003 local terms energy: -187.904311 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -56.223 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -550.830329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830329 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.038 local terms energy: -173.349948 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -551.623565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623565 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.023 local terms energy: -169.509669 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -499.326138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.326138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326138 (E_RNA) where: Base-Base interactions energy: -336.942 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.096 local terms energy: -162.288144 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -490.451807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.451807 (E_RNA) where: Base-Base interactions energy: -337.534 where: short stacking energy: -148.757 Base-Backbone interact. energy: 1.578 local terms energy: -154.495690 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -42.929 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: 384 Temperature: 1.150000 Total energy: -373.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.741463 (E_RNA) where: Base-Base interactions energy: -234.225 where: short stacking energy: -110.986 Base-Backbone interact. energy: 1.491 local terms energy: -141.007281 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -378.883235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.883235 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.048 local terms energy: -145.566975 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -336.106961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.106961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.106961 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.113 local terms energy: -130.294312 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.049 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -325.056146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.056146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.056146 (E_RNA) where: Base-Base interactions energy: -195.937 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.062 local terms energy: -129.057233 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -17.123 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -156.341745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.341745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.341745 (E_RNA) where: Base-Base interactions energy: -75.605 where: short stacking energy: -71.473 Base-Backbone interact. energy: 2.064 local terms energy: -82.800078 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -10.711 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -579.587536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587536 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -176.106 Base-Backbone interact. energy: -0.076 local terms energy: -178.828221 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -566.567642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567642 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -182.814 Base-Backbone interact. energy: -0.133 local terms energy: -180.122536 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -529.134716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134716 (E_RNA) where: Base-Base interactions energy: -347.760 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.664 local terms energy: -180.710349 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -47.123 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -488.131274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131274 (E_RNA) where: Base-Base interactions energy: -330.020 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.233 local terms energy: -157.878348 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -43.239 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -456.439727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.439727 (E_RNA) where: Base-Base interactions energy: -305.586 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.609 local terms energy: -150.244806 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -366.849574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.849574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.849574 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.329 local terms energy: -133.089846 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -337.974847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.974847 (E_RNA) where: Base-Base interactions energy: -201.790 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.314 local terms energy: -135.871170 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -327.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398993 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.417 local terms energy: -122.914360 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -325.699054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.699054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.699054 (E_RNA) where: Base-Base interactions energy: -207.533 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.201 local terms energy: -117.965502 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -26.069 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -168.014651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.014651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.014651 (E_RNA) where: Base-Base interactions energy: -62.725 where: short stacking energy: -48.691 Base-Backbone interact. energy: 0.615 local terms energy: -105.905125 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -586.315288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315288 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.446 local terms energy: -179.105625 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -553.563351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563351 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -175.106 Base-Backbone interact. energy: -0.898 local terms energy: -179.617674 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -542.412711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.412711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.412711 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -164.366 Base-Backbone interact. energy: -1.036 local terms energy: -171.942556 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -496.580852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.580852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.580852 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -148.517 Base-Backbone interact. energy: -1.466 local terms energy: -166.353297 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -39.141 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -502.650278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650278 (E_RNA) where: Base-Base interactions energy: -344.442 where: short stacking energy: -145.562 Base-Backbone interact. energy: -1.649 local terms energy: -156.559292 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -414.206238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.206238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.206238 (E_RNA) where: Base-Base interactions energy: -259.695 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.318 local terms energy: -154.193347 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -41.429 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: 386 Temperature: 1.200000 Total energy: -355.502988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.502988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.502988 (E_RNA) where: Base-Base interactions energy: -233.781 where: short stacking energy: -98.504 Base-Backbone interact. energy: 1.319 local terms energy: -123.040241 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -356.469825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.469825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.469825 (E_RNA) where: Base-Base interactions energy: -221.405 where: short stacking energy: -97.201 Base-Backbone interact. energy: -0.842 local terms energy: -134.223491 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -348.339375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.339375 (E_RNA) where: Base-Base interactions energy: -212.312 where: short stacking energy: -96.641 Base-Backbone interact. energy: -0.221 local terms energy: -135.806533 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -142.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.931870 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -33.917 Base-Backbone interact. energy: 2.621 local terms energy: -96.753653 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -10.828 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -574.605577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605577 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.370 local terms energy: -170.979353 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -579.550377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550377 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.030 local terms energy: -180.064958 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -550.050377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050377 (E_RNA) where: Base-Base interactions energy: -377.863 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.847 local terms energy: -171.340580 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -514.386055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386055 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -160.462 Base-Backbone interact. energy: -1.413 local terms energy: -156.679635 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.919 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -494.785408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785408 (E_RNA) where: Base-Base interactions energy: -330.050 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.420 local terms energy: -164.315709 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -362.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.742112 (E_RNA) where: Base-Base interactions energy: -230.902 where: short stacking energy: -104.329 Base-Backbone interact. energy: -0.257 local terms energy: -131.583351 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -13.705 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -411.580677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.580677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.580677 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.214 local terms energy: -153.828679 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -33.059 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -363.573659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.573659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.573659 (E_RNA) where: Base-Base interactions energy: -232.971 where: short stacking energy: -108.866 Base-Backbone interact. energy: 1.510 local terms energy: -132.113118 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -329.964313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.964313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.964313 (E_RNA) where: Base-Base interactions energy: -208.880 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.789 local terms energy: -120.295106 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -9.938 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -156.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.340859 (E_RNA) where: Base-Base interactions energy: -54.642 where: short stacking energy: -51.670 Base-Backbone interact. energy: 1.641 local terms energy: -103.340220 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.203 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -576.465539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465539 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.331 local terms energy: -184.330597 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -559.078389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078389 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.430 local terms energy: -175.919224 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -516.865569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865569 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.205 local terms energy: -162.845057 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -539.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297269 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.133 local terms energy: -164.714343 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -503.419150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419150 (E_RNA) where: Base-Base interactions energy: -319.327 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.207 local terms energy: -183.884303 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -372.631526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.631526 (E_RNA) where: Base-Base interactions energy: -221.336 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.291 local terms energy: -151.004521 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -380.176981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176981 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.144 local terms energy: -151.018496 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -346.028072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.028072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.028072 (E_RNA) where: Base-Base interactions energy: -214.230 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.176 local terms energy: -131.621884 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -340.972731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.972731 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.592 local terms energy: -107.626606 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -162.777416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.777416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.777416 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -54.232 Base-Backbone interact. energy: 6.620 local terms energy: -116.431324 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -584.842656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842656 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.465 local terms energy: -192.157277 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -530.353489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353489 (E_RNA) where: Base-Base interactions energy: -359.412 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.021 local terms energy: -170.920028 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -533.318903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.318903 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.869 local terms energy: -169.257453 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -497.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.580405 (E_RNA) where: Base-Base interactions energy: -338.306 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.431 local terms energy: -158.843505 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.393 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -508.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878493 (E_RNA) where: Base-Base interactions energy: -357.096 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.101 local terms energy: -151.681367 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -44.441 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: 389 Temperature: 1.150000 Total energy: -355.831400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.831400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.831400 (E_RNA) where: Base-Base interactions energy: -223.157 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.090 local terms energy: -132.584156 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -353.410834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.410834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.410834 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.421 local terms energy: -123.455960 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -32.151 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -335.304585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.304585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304585 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.766 local terms energy: -122.963966 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -302.417239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417239 (E_RNA) where: Base-Base interactions energy: -189.145 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.488 local terms energy: -112.783859 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.669 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -169.471488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.471488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.471488 (E_RNA) where: Base-Base interactions energy: -56.407 where: short stacking energy: -43.269 Base-Backbone interact. energy: 0.394 local terms energy: -113.458387 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -573.792143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792143 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -178.295 Base-Backbone interact. energy: -0.570 local terms energy: -176.416286 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -526.633851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.633851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633851 (E_RNA) where: Base-Base interactions energy: -356.779 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.032 local terms energy: -169.823220 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -529.267725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267725 (E_RNA) where: Base-Base interactions energy: -363.163 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.020 local terms energy: -166.084382 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -503.050120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.050120 (E_RNA) where: Base-Base interactions energy: -341.879 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.098 local terms energy: -161.072803 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -524.708921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708921 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.261 local terms energy: -164.388500 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.001 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: 390 Temperature: 1.150000 Total energy: -367.887394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.887394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887394 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.388 local terms energy: -137.118504 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -364.430894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.430894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.430894 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.242 local terms energy: -141.477507 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -325.008158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.008158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.008158 (E_RNA) where: Base-Base interactions energy: -203.380 where: short stacking energy: -95.563 Base-Backbone interact. energy: -1.166 local terms energy: -120.462350 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -14.033 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -320.915645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.915645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.915645 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.659 local terms energy: -110.141299 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -180.406717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.406717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.406717 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.288 local terms energy: -127.285710 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -583.195145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.195145 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.004 local terms energy: -184.269744 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -545.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852580 (E_RNA) where: Base-Base interactions energy: -373.317 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.167 local terms energy: -172.369377 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -507.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132871 (E_RNA) where: Base-Base interactions energy: -333.754 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.068 local terms energy: -173.310819 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.388 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -512.093745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.093745 (E_RNA) where: Base-Base interactions energy: -345.901 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.605 local terms energy: -165.587567 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -525.704778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.704778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.704778 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.250 local terms energy: -151.559651 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -45.684 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -359.345725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345725 (E_RNA) where: Base-Base interactions energy: -220.110 where: short stacking energy: -104.901 Base-Backbone interact. energy: -1.327 local terms energy: -137.908725 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -26.046 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -359.436419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.436419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436419 (E_RNA) where: Base-Base interactions energy: -222.965 where: short stacking energy: -108.342 Base-Backbone interact. energy: -1.195 local terms energy: -135.275845 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -342.820155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.820155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.820155 (E_RNA) where: Base-Base interactions energy: -203.831 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.801 local terms energy: -138.187911 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -29.271 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -311.024375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.024375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.024375 (E_RNA) where: Base-Base interactions energy: -204.517 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.354 local terms energy: -106.152929 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -146.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.187675 (E_RNA) where: Base-Base interactions energy: -42.985 where: short stacking energy: -34.516 Base-Backbone interact. energy: 2.001 local terms energy: -105.204067 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -23.215 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -565.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224505 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.905 local terms energy: -187.682021 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -541.902421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902421 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.184 local terms energy: -175.318436 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.791 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -509.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677624 (E_RNA) where: Base-Base interactions energy: -337.827 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.377 local terms energy: -171.473739 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -483.454239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.454239 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.486 local terms energy: -160.859078 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -507.741123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.741123 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.457 local terms energy: -144.212738 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -47.410 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -362.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.413105 (E_RNA) where: Base-Base interactions energy: -218.830 where: short stacking energy: -104.549 Base-Backbone interact. energy: 0.505 local terms energy: -144.088236 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -367.135234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.135234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.135234 (E_RNA) where: Base-Base interactions energy: -232.698 where: short stacking energy: -98.772 Base-Backbone interact. energy: 0.975 local terms energy: -135.412142 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -22.613 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -318.872977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.872977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.872977 (E_RNA) where: Base-Base interactions energy: -195.567 where: short stacking energy: -95.225 Base-Backbone interact. energy: 2.184 local terms energy: -125.490165 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -18.551 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -334.583825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.583825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.583825 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -106.172 Base-Backbone interact. energy: -1.567 local terms energy: -113.106441 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -150.629825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.629825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.629825 (E_RNA) where: Base-Base interactions energy: -42.652 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.678 local terms energy: -107.299810 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -577.172089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172089 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -178.949 Base-Backbone interact. energy: -1.255 local terms energy: -192.444668 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -535.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210290 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.165 local terms energy: -168.062148 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -43.328 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: 393 Temperature: 1.000000 Total energy: -523.987361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.987361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987361 (E_RNA) where: Base-Base interactions energy: -350.223 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.205 local terms energy: -173.559523 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -504.676959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.676959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.676959 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -141.016 Base-Backbone interact. energy: 0.498 local terms energy: -160.044479 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -463.530592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.530592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.530592 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -149.726 Base-Backbone interact. energy: 0.689 local terms energy: -149.195315 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -36.869 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -389.891657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891657 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.282 local terms energy: -149.273413 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -313.594801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.594801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.594801 (E_RNA) where: Base-Base interactions energy: -194.804 where: short stacking energy: -85.613 Base-Backbone interact. energy: 0.244 local terms energy: -119.034759 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -332.514804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514804 (E_RNA) where: Base-Base interactions energy: -209.485 where: short stacking energy: -106.970 Base-Backbone interact. energy: 0.204 local terms energy: -123.233003 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -320.569912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.569912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.569912 (E_RNA) where: Base-Base interactions energy: -181.793 where: short stacking energy: -89.274 Base-Backbone interact. energy: -1.217 local terms energy: -137.559624 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -152.217687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.217687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.217687 (E_RNA) where: Base-Base interactions energy: -55.341 where: short stacking energy: -42.892 Base-Backbone interact. energy: 0.866 local terms energy: -97.743197 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -575.672114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672114 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.026 local terms energy: -187.816256 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -49.972 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -538.238248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238248 (E_RNA) where: Base-Base interactions energy: -369.111 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.640 local terms energy: -168.487117 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -549.670407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670407 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -169.797 Base-Backbone interact. energy: 0.831 local terms energy: -174.642394 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -502.137210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137210 (E_RNA) where: Base-Base interactions energy: -339.155 where: short stacking energy: -161.195 Base-Backbone interact. energy: 0.133 local terms energy: -163.115221 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -458.788566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788566 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -150.389 Base-Backbone interact. energy: 0.161 local terms energy: -149.727318 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -397.246045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.246045 (E_RNA) where: Base-Base interactions energy: -249.958 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.254 local terms energy: -147.033873 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -365.797706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.797706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797706 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -97.436 Base-Backbone interact. energy: 1.478 local terms energy: -140.572711 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -342.884306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.884306 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.194 local terms energy: -127.194520 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -309.670457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.670457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.670457 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.535 local terms energy: -114.521556 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -157.761999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.761999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.761999 (E_RNA) where: Base-Base interactions energy: -58.148 where: short stacking energy: -48.819 Base-Backbone interact. energy: -0.161 local terms energy: -99.453255 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -17.069 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -577.956097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.956097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956097 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.083 local terms energy: -189.693191 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -52.225 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -543.479499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479499 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.300 local terms energy: -166.052033 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.249 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.647112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647112 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -168.798 Base-Backbone interact. energy: 2.600 local terms energy: -189.131920 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -51.854 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -515.020980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.020980 (E_RNA) where: Base-Base interactions energy: -347.415 where: short stacking energy: -152.542 Base-Backbone interact. energy: -1.198 local terms energy: -166.407902 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -477.754936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.754936 (E_RNA) where: Base-Base interactions energy: -320.133 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.323 local terms energy: -157.298522 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -40.326 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: 395 Temperature: 1.150000 Total energy: -388.666765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.666765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666765 (E_RNA) where: Base-Base interactions energy: -241.638 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.627 local terms energy: -146.401087 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.447 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -339.493576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.493576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.493576 (E_RNA) where: Base-Base interactions energy: -211.350 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.707 local terms energy: -127.435961 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -346.981523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.981523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981523 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -102.435 Base-Backbone interact. energy: 0.606 local terms energy: -134.852057 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -308.613115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613115 (E_RNA) where: Base-Base interactions energy: -196.007 where: short stacking energy: -89.885 Base-Backbone interact. energy: -0.078 local terms energy: -112.528288 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -19.732 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: 395 Temperature: 1.350000 Total energy: -147.482110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.482110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.482110 (E_RNA) where: Base-Base interactions energy: -50.314 where: short stacking energy: -43.614 Base-Backbone interact. energy: -1.171 local terms energy: -95.997918 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -574.741350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741350 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -177.430 Base-Backbone interact. energy: 0.862 local terms energy: -176.821341 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -51.880 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -544.295402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.295402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295402 (E_RNA) where: Base-Base interactions energy: -374.030 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.606 local terms energy: -169.658908 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -45.384 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -560.354864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354864 (E_RNA) where: Base-Base interactions energy: -375.543 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.044 local terms energy: -184.768411 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -508.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.869133 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.717 local terms energy: -159.049899 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -482.906750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.906750 (E_RNA) where: Base-Base interactions energy: -316.400 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.569 local terms energy: -165.937097 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.954 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -387.063632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.063632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063632 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.291 local terms energy: -147.848667 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -22.097 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -335.880322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.880322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.880322 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.123 local terms energy: -133.332526 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -336.521260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.521260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.521260 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -105.633 Base-Backbone interact. energy: -1.829 local terms energy: -123.870238 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -317.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.339226 (E_RNA) where: Base-Base interactions energy: -197.125 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.103 local terms energy: -120.111860 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.222 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -164.675910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.675910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.675910 (E_RNA) where: Base-Base interactions energy: -60.210 where: short stacking energy: -47.932 Base-Backbone interact. energy: -0.075 local terms energy: -104.390727 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -570.356183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356183 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -179.825 Base-Backbone interact. energy: -0.212 local terms energy: -185.675990 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -569.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754748 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.486 local terms energy: -171.709038 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -534.663374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.663374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663374 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.321 local terms energy: -155.875602 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -47.163 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -504.642012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.642012 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.183 local terms energy: -163.382468 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -513.057037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.057037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.057037 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.471 local terms energy: -169.942472 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -42.361 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -378.547498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.547498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.547498 (E_RNA) where: Base-Base interactions energy: -238.872 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.401 local terms energy: -139.274502 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -358.360508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.360508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.360508 (E_RNA) where: Base-Base interactions energy: -220.527 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.225 local terms energy: -137.608680 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -342.939053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.939053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.939053 (E_RNA) where: Base-Base interactions energy: -216.433 where: short stacking energy: -94.687 Base-Backbone interact. energy: -0.607 local terms energy: -125.899222 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -14.147 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -324.065293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.065293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.065293 (E_RNA) where: Base-Base interactions energy: -204.099 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.296 local terms energy: -119.670989 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -149.056686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.056686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.056686 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.674 local terms energy: -87.669203 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 0.415 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -578.981069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.981069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981069 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -185.081 Base-Backbone interact. energy: -0.027 local terms energy: -189.641807 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -53.496 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -572.491656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491656 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -162.062 Base-Backbone interact. energy: -2.327 local terms energy: -183.288176 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.058 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -536.221497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221497 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.632 local terms energy: -192.612364 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -498.798240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.798240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798240 (E_RNA) where: Base-Base interactions energy: -339.395 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.273 local terms energy: -159.130913 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -43.609 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -485.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.352562 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -144.603 Base-Backbone interact. energy: -1.230 local terms energy: -152.144855 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -365.902635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.902635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.902635 (E_RNA) where: Base-Base interactions energy: -227.803 where: short stacking energy: -105.569 Base-Backbone interact. energy: -0.172 local terms energy: -137.927394 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.533 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -341.869095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.869095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.869095 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -100.160 Base-Backbone interact. energy: -0.139 local terms energy: -114.627354 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.686 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -343.779496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.779496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.779496 (E_RNA) where: Base-Base interactions energy: -203.438 where: short stacking energy: -102.631 Base-Backbone interact. energy: 1.152 local terms energy: -141.493538 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -341.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.552574 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.355 local terms energy: -138.045738 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -152.178984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.178984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.178984 (E_RNA) where: Base-Base interactions energy: -49.193 where: short stacking energy: -45.454 Base-Backbone interact. energy: -1.346 local terms energy: -101.639761 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: 9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -570.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189970 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.263 local terms energy: -184.269677 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -58.286 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -554.186953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186953 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -172.824 Base-Backbone interact. energy: 0.109 local terms energy: -189.587677 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -56.527 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -550.513712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.513712 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.169 local terms energy: -175.539333 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.375 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -500.192398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.192398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.192398 (E_RNA) where: Base-Base interactions energy: -339.721 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.235 local terms energy: -160.236648 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -496.927060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.927060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.927060 (E_RNA) where: Base-Base interactions energy: -345.557 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.811 local terms energy: -150.559553 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -362.086045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.086045 (E_RNA) where: Base-Base interactions energy: -225.345 where: short stacking energy: -102.945 Base-Backbone interact. energy: 0.619 local terms energy: -137.359892 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -379.035023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035023 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.519 local terms energy: -138.841839 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -328.780325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.780325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780325 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.410 local terms energy: -123.406742 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -344.898794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.898794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.898794 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -103.386 Base-Backbone interact. energy: -0.955 local terms energy: -119.221591 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -160.185669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.185669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.185669 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -44.360 Base-Backbone interact. energy: -0.484 local terms energy: -113.239085 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -574.463529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463529 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -172.075 Base-Backbone interact. energy: 0.505 local terms energy: -189.786748 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -52.204 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -543.983634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.983634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983634 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.446 local terms energy: -181.278157 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -54.051 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -545.539252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539252 (E_RNA) where: Base-Base interactions energy: -370.928 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.179 local terms energy: -174.432850 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -490.106018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.106018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.106018 (E_RNA) where: Base-Base interactions energy: -335.124 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.173 local terms energy: -154.809004 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -45.163 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -508.276201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276201 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -143.164 Base-Backbone interact. energy: 0.081 local terms energy: -154.271620 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -363.046232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.046232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.046232 (E_RNA) where: Base-Base interactions energy: -220.368 where: short stacking energy: -105.687 Base-Backbone interact. energy: -1.588 local terms energy: -141.090662 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -20.290 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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -336.460395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.460395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.460395 (E_RNA) where: Base-Base interactions energy: -203.106 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.069 local terms energy: -133.285513 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -332.245280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.245280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.245280 (E_RNA) where: Base-Base interactions energy: -205.294 where: short stacking energy: -104.407 Base-Backbone interact. energy: 0.463 local terms energy: -127.413760 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -345.981624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.981624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.981624 (E_RNA) where: Base-Base interactions energy: -216.160 where: short stacking energy: -99.659 Base-Backbone interact. energy: -0.726 local terms energy: -129.095530 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -141.505469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.505469 (E_RNA) where: Base-Base interactions energy: -60.149 where: short stacking energy: -56.738 Base-Backbone interact. energy: -0.262 local terms energy: -81.094586 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -560.528306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528306 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.649 local terms energy: -181.313172 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -56.597 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -557.474038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474038 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.872 local terms energy: -169.773903 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -51.170 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -521.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246483 (E_RNA) where: Base-Base interactions energy: -346.526 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.163 local terms energy: -174.557975 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -524.290008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290008 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.153 local terms energy: -170.394661 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -46.726 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: 401 Temperature: 1.100000 Total energy: -481.620490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.620490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.620490 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.159 local terms energy: -154.215040 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -347.753862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.753862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.753862 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.422 local terms energy: -133.204320 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -338.123825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.123825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.123825 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.640 local terms energy: -138.139577 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -330.118005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118005 (E_RNA) where: Base-Base interactions energy: -208.426 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.461 local terms energy: -121.230526 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -334.022019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.022019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.022019 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -94.536 Base-Backbone interact. energy: 2.003 local terms energy: -123.778441 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -142.310794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.310794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.310794 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -37.048 Base-Backbone interact. energy: -1.841 local terms energy: -96.201655 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -10.729 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -571.916330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916330 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -176.191 Base-Backbone interact. energy: 0.273 local terms energy: -173.680785 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -551.545166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545166 (E_RNA) where: Base-Base interactions energy: -363.548 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.823 local terms energy: -187.174022 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -527.414278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414278 (E_RNA) where: Base-Base interactions energy: -351.027 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.874 local terms energy: -175.512780 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.935 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -514.364809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.364809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.364809 (E_RNA) where: Base-Base interactions energy: -333.544 where: short stacking energy: -152.388 Base-Backbone interact. energy: 0.045 local terms energy: -180.866015 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -467.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.578031 (E_RNA) where: Base-Base interactions energy: -307.942 where: short stacking energy: -131.933 Base-Backbone interact. energy: 0.485 local terms energy: -160.120870 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -34.904 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -362.139258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.139258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.139258 (E_RNA) where: Base-Base interactions energy: -225.656 where: short stacking energy: -118.167 Base-Backbone interact. energy: 0.574 local terms energy: -137.058087 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -380.185982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185982 (E_RNA) where: Base-Base interactions energy: -247.932 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.208 local terms energy: -132.046028 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -309.465670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.465670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.465670 (E_RNA) where: Base-Base interactions energy: -178.366 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.403 local terms energy: -130.696660 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -24.455 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -327.352317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.352317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.352317 (E_RNA) where: Base-Base interactions energy: -208.768 where: short stacking energy: -83.133 Base-Backbone interact. energy: -1.850 local terms energy: -116.734427 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -140.594367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.594367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.594367 (E_RNA) where: Base-Base interactions energy: -43.349 where: short stacking energy: -36.439 Base-Backbone interact. energy: 1.770 local terms energy: -99.015228 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: 6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -568.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063121 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -164.675 Base-Backbone interact. energy: 0.376 local terms energy: -177.482303 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.278 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: 403 Temperature: 0.950000 Total energy: -545.528334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528334 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.120 local terms energy: -177.376164 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.847 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -543.759134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759134 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.600 local terms energy: -176.005089 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -512.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106265 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.269 local terms energy: -180.443258 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -491.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359174 (E_RNA) where: Base-Base interactions energy: -334.316 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.092 local terms energy: -156.951325 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -405.559156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.559156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.559156 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.843 local terms energy: -138.424859 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -359.268280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268280 (E_RNA) where: Base-Base interactions energy: -218.918 where: short stacking energy: -100.501 Base-Backbone interact. energy: 1.445 local terms energy: -141.794954 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.370 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -343.310588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.310588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.310588 (E_RNA) where: Base-Base interactions energy: -220.898 where: short stacking energy: -99.297 Base-Backbone interact. energy: 4.829 local terms energy: -127.242043 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -330.457811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.457811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.457811 (E_RNA) where: Base-Base interactions energy: -192.551 where: short stacking energy: -94.522 Base-Backbone interact. energy: 1.425 local terms energy: -139.332776 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -142.569522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.569522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.569522 (E_RNA) where: Base-Base interactions energy: -47.093 where: short stacking energy: -45.695 Base-Backbone interact. energy: 3.877 local terms energy: -99.352889 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -575.472893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472893 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.152 local terms energy: -183.116326 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.353 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -532.800454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800454 (E_RNA) where: Base-Base interactions energy: -358.784 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.008 local terms energy: -174.008541 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -528.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447199 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.985 local terms energy: -173.895380 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -48.514 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -543.034805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034805 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.106 local terms energy: -170.739528 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.461 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -494.999970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.999970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.999970 (E_RNA) where: Base-Base interactions energy: -331.902 where: short stacking energy: -142.165 Base-Backbone interact. energy: -1.166 local terms energy: -161.932409 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -405.434704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.434704 (E_RNA) where: Base-Base interactions energy: -248.713 where: short stacking energy: -122.186 Base-Backbone interact. energy: 1.362 local terms energy: -158.083636 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -336.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255118 (E_RNA) where: Base-Base interactions energy: -210.602 where: short stacking energy: -95.328 Base-Backbone interact. energy: -1.180 local terms energy: -124.472988 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -342.225705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.225705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.225705 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -104.372 Base-Backbone interact. energy: -1.135 local terms energy: -132.971427 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -329.276624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.276624 (E_RNA) where: Base-Base interactions energy: -209.881 where: short stacking energy: -100.762 Base-Backbone interact. energy: -0.908 local terms energy: -118.488193 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -159.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343092 (E_RNA) where: Base-Base interactions energy: -61.459 where: short stacking energy: -38.709 Base-Backbone interact. energy: 0.236 local terms energy: -98.119829 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 3.350 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -579.260787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260787 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.255 local terms energy: -174.452613 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -561.525904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.525904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525904 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -172.021 Base-Backbone interact. energy: 1.106 local terms energy: -175.229858 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -48.942 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -522.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.775081 (E_RNA) where: Base-Base interactions energy: -344.869 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.053 local terms energy: -177.852427 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.041 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -526.264576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264576 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.747 local terms energy: -169.133448 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -476.870159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.870159 (E_RNA) where: Base-Base interactions energy: -313.811 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.853 local terms energy: -162.205988 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.281 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -386.006614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006614 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -121.228 Base-Backbone interact. energy: 3.578 local terms energy: -148.096617 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -355.362312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362312 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -101.308 Base-Backbone interact. energy: -0.171 local terms energy: -142.054548 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -339.323750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.323750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.323750 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -101.926 Base-Backbone interact. energy: 0.797 local terms energy: -119.982034 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -343.989215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.989215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989215 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.211 local terms energy: -124.859367 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -147.486419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.486419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.486419 (E_RNA) where: Base-Base interactions energy: -58.582 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.567 local terms energy: -88.337499 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -577.899625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899625 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.528 local terms energy: -184.615218 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -548.156752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.156752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156752 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.643 local terms energy: -180.367172 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.716 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -519.673751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.673751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673751 (E_RNA) where: Base-Base interactions energy: -340.109 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.144 local terms energy: -179.420656 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.769 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -511.564094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.564094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.564094 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -158.006 Base-Backbone interact. energy: -1.067 local terms energy: -158.685698 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -516.406819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406819 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.001 local terms energy: -172.228814 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.440 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -374.215432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.215432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.215432 (E_RNA) where: Base-Base interactions energy: -226.849 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.883 local terms energy: -146.483746 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -21.372 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -368.684534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.684534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.684534 (E_RNA) where: Base-Base interactions energy: -237.080 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.937 local terms energy: -130.667703 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -382.220271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.220271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220271 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.411 local terms energy: -137.438071 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -325.511201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.511201 (E_RNA) where: Base-Base interactions energy: -209.388 where: short stacking energy: -88.334 Base-Backbone interact. energy: -0.435 local terms energy: -115.688460 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -162.261899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.261899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.261899 (E_RNA) where: Base-Base interactions energy: -65.366 where: short stacking energy: -57.831 Base-Backbone interact. energy: -0.305 local terms energy: -96.591157 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -574.773445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773445 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.377 local terms energy: -181.587603 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.353 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -544.197539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197539 (E_RNA) where: Base-Base interactions energy: -357.838 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.105 local terms energy: -186.254196 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -539.992569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992569 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.058 local terms energy: -179.063900 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.905 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: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -512.581323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581323 (E_RNA) where: Base-Base interactions energy: -344.793 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.031 local terms energy: -167.758046 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -41.446 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -513.275454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.275454 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.351 local terms energy: -165.996280 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -44.432 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -369.308033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.308033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308033 (E_RNA) where: Base-Base interactions energy: -221.383 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.129 local terms energy: -147.795399 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -33.385 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: 407 Temperature: 1.200000 Total energy: -347.094473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.094473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.094473 (E_RNA) where: Base-Base interactions energy: -215.920 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.756 local terms energy: -130.418634 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -334.153888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.153888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.153888 (E_RNA) where: Base-Base interactions energy: -201.206 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.992 local terms energy: -131.955720 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -338.117838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.117838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.117838 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -94.971 Base-Backbone interact. energy: -0.735 local terms energy: -129.284289 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -156.435958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.435958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.435958 (E_RNA) where: Base-Base interactions energy: -47.956 where: short stacking energy: -38.358 Base-Backbone interact. energy: 0.637 local terms energy: -109.116938 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -564.915989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915989 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.487 local terms energy: -184.330000 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -551.129822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129822 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.713 local terms energy: -178.078028 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -527.257293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257293 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -147.151 Base-Backbone interact. energy: -1.102 local terms energy: -166.852952 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -518.051141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.051141 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.191 local terms energy: -174.954127 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -521.653204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.653204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653204 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.302 local terms energy: -159.935680 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -381.029104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.029104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.029104 (E_RNA) where: Base-Base interactions energy: -252.969 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.154 local terms energy: -127.906303 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.239 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -360.647657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.647657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.647657 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -111.345 Base-Backbone interact. energy: 0.681 local terms energy: -130.265969 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.671 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -348.790690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.790690 (E_RNA) where: Base-Base interactions energy: -218.915 where: short stacking energy: -102.974 Base-Backbone interact. energy: -1.045 local terms energy: -128.830711 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -298.812860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.812860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.812860 (E_RNA) where: Base-Base interactions energy: -171.555 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.876 local terms energy: -126.381897 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -17.855 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -146.282027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.282027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.282027 (E_RNA) where: Base-Base interactions energy: -58.485 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.472 local terms energy: -87.325114 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: 5.853 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -577.428998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428998 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -164.255 Base-Backbone interact. energy: 0.888 local terms energy: -188.574962 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -542.104647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104647 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -168.034 Base-Backbone interact. energy: -1.023 local terms energy: -196.420088 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -536.758025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.758025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.758025 (E_RNA) where: Base-Base interactions energy: -372.116 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.219 local terms energy: -164.860470 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -538.954152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.954152 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.571 local terms energy: -174.175636 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.919 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -509.229390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.229390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.229390 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.289 local terms energy: -154.521421 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -41.912 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -377.280573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280573 (E_RNA) where: Base-Base interactions energy: -237.852 where: short stacking energy: -108.114 Base-Backbone interact. energy: -0.363 local terms energy: -139.065932 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -357.490461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.490461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.490461 (E_RNA) where: Base-Base interactions energy: -225.369 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.121 local terms energy: -132.000880 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -27.421 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -293.709440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.709440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.709440 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.183 local terms energy: -120.120595 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -17.186 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -311.994004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.994004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.994004 (E_RNA) where: Base-Base interactions energy: -192.139 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.276 local terms energy: -119.578854 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.204 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -169.412977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.412977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.412977 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.272 local terms energy: -107.636679 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -575.848381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848381 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.262 local terms energy: -183.569085 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -50.742 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -536.175297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175297 (E_RNA) where: Base-Base interactions energy: -360.454 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.332 local terms energy: -175.389164 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -557.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843248 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.533 local terms energy: -166.667857 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -52.783 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -524.333698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.333698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.333698 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -142.634 Base-Backbone interact. energy: 1.135 local terms energy: -175.376615 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -43.320 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -491.017677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.017677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.017677 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.641 local terms energy: -161.042016 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -42.395 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -371.845291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.845291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.845291 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.301 local terms energy: -139.638208 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -34.647 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -364.252431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.252431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.252431 (E_RNA) where: Base-Base interactions energy: -218.037 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.194 local terms energy: -146.021635 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -337.379541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.379541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.379541 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -98.632 Base-Backbone interact. energy: 0.759 local terms energy: -132.574473 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -311.758763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758763 (E_RNA) where: Base-Base interactions energy: -195.359 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.481 local terms energy: -115.918227 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -153.670458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.670458 (E_RNA) where: Base-Base interactions energy: -54.082 where: short stacking energy: -52.073 Base-Backbone interact. energy: 0.907 local terms energy: -100.496406 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -7.512 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: 411 Temperature: 0.900000 Total energy: -566.813853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813853 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.378 local terms energy: -175.802355 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.571 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -566.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853541 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.024 local terms energy: -177.993127 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -524.166693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.166693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.166693 (E_RNA) where: Base-Base interactions energy: -350.302 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.113 local terms energy: -173.752076 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -528.279049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279049 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.524 local terms energy: -161.735353 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -495.307180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.307180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307180 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.309 local terms energy: -161.611421 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -360.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033058 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.374 local terms energy: -129.636821 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -25.971 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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -360.190519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.190519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.190519 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.423 local terms energy: -135.473801 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -27.615 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -344.479115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.479115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.479115 (E_RNA) where: Base-Base interactions energy: -207.309 where: short stacking energy: -95.538 Base-Backbone interact. energy: 1.461 local terms energy: -138.631515 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -23.811 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -330.478526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.478526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.478526 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.546 local terms energy: -123.949375 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -145.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.792648 (E_RNA) where: Base-Base interactions energy: -61.906 where: short stacking energy: -61.903 Base-Backbone interact. energy: 0.116 local terms energy: -84.002646 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -574.263645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263645 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -168.220 Base-Backbone interact. energy: 0.240 local terms energy: -179.797661 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -552.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157303 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.387 local terms energy: -176.029279 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -514.882949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.882949 (E_RNA) where: Base-Base interactions energy: -345.433 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.349 local terms energy: -169.100436 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -510.699111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.699111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699111 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.627 local terms energy: -168.088303 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -510.331502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.331502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331502 (E_RNA) where: Base-Base interactions energy: -349.190 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.641 local terms energy: -160.500114 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -366.872666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872666 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.260 local terms energy: -136.470935 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.987 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -346.457172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.457172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457172 (E_RNA) where: Base-Base interactions energy: -212.299 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.329 local terms energy: -133.828971 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -335.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.701264 (E_RNA) where: Base-Base interactions energy: -199.732 where: short stacking energy: -100.679 Base-Backbone interact. energy: -1.368 local terms energy: -134.601130 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.877 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -324.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072636 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.922 local terms energy: -130.041063 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -147.617420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.617420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.617420 (E_RNA) where: Base-Base interactions energy: -51.217 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.257 local terms energy: -96.143241 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -1.807 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -572.640763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640763 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.210 local terms energy: -182.927002 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -55.996 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -555.201149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201149 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.201 local terms energy: -176.942800 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -526.860724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860724 (E_RNA) where: Base-Base interactions energy: -361.036 where: short stacking energy: -155.884 Base-Backbone interact. energy: 0.120 local terms energy: -165.944757 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.162 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -505.292236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292236 (E_RNA) where: Base-Base interactions energy: -334.656 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.986 local terms energy: -169.651074 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -481.900444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.900444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.900444 (E_RNA) where: Base-Base interactions energy: -320.339 where: short stacking energy: -147.604 Base-Backbone interact. energy: 0.005 local terms energy: -161.566682 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -41.983 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -387.601727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601727 (E_RNA) where: Base-Base interactions energy: -252.401 where: short stacking energy: -103.832 Base-Backbone interact. energy: 0.422 local terms energy: -135.622628 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -26.846 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -353.329463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.329463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.329463 (E_RNA) where: Base-Base interactions energy: -222.479 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.140 local terms energy: -130.711144 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -20.867 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -320.349118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.349118 (E_RNA) where: Base-Base interactions energy: -203.644 where: short stacking energy: -79.678 Base-Backbone interact. energy: 9.612 local terms energy: -126.317754 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.834 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -316.303186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.303186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.303186 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -94.408 Base-Backbone interact. energy: 0.886 local terms energy: -121.165291 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -17.401 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -150.192558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.192558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.192558 (E_RNA) where: Base-Base interactions energy: -51.718 where: short stacking energy: -47.871 Base-Backbone interact. energy: 2.802 local terms energy: -101.277002 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -563.750357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750357 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -159.024 Base-Backbone interact. energy: 0.539 local terms energy: -184.012500 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -46.493 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: 414 Temperature: 0.950000 Total energy: -561.588457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588457 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.172 local terms energy: -189.118528 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -527.995235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.995235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995235 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.415 local terms energy: -162.202429 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.066 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -530.179398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.179398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.179398 (E_RNA) where: Base-Base interactions energy: -347.734 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.183 local terms energy: -182.262633 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -477.538206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.538206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538206 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.074 local terms energy: -159.848755 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -361.722392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.722392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.722392 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.229 local terms energy: -146.090809 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -342.091404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.091404 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -109.389 Base-Backbone interact. energy: -1.320 local terms energy: -116.309319 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -347.765291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.765291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.765291 (E_RNA) where: Base-Base interactions energy: -219.168 where: short stacking energy: -93.969 Base-Backbone interact. energy: -1.094 local terms energy: -127.503302 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -318.492778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.492778 (E_RNA) where: Base-Base interactions energy: -194.004 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.031 local terms energy: -124.458362 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -156.790662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.790662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.790662 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.795 local terms energy: -102.223805 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -0.895 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -561.033718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033718 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.253 local terms energy: -186.535639 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.782 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -568.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956079 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.764 local terms energy: -177.472811 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -54.678 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -534.252127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.252127 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.247 local terms energy: -167.117053 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -44.820 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -512.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.565495 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -154.427 Base-Backbone interact. energy: 0.117 local terms energy: -162.285848 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.803 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -492.644791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.644791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644791 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -143.680 Base-Backbone interact. energy: -1.477 local terms energy: -167.875209 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.758 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -396.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.439826 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -122.664 Base-Backbone interact. energy: 0.655 local terms energy: -133.119349 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -360.874126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.874126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.874126 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -114.860 Base-Backbone interact. energy: 0.105 local terms energy: -125.902287 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -28.251 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -361.891550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.891550 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -110.530 Base-Backbone interact. energy: -1.039 local terms energy: -124.435439 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -313.484540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.484540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484540 (E_RNA) where: Base-Base interactions energy: -197.052 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.338 local terms energy: -116.094612 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -14.533 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -145.348662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.348662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.348662 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -40.853 Base-Backbone interact. energy: -0.262 local terms energy: -99.172916 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -584.221979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.221979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221979 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.376 local terms energy: -194.687181 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -556.307743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307743 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.661 local terms energy: -173.077085 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -543.344771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.344771 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.668 local terms energy: -170.921702 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -499.249142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.249142 (E_RNA) where: Base-Base interactions energy: -334.359 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.408 local terms energy: -164.481317 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -42.476 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -498.152746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.152746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.152746 (E_RNA) where: Base-Base interactions energy: -339.736 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.701 local terms energy: -157.715751 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -404.188492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.188492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.188492 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.570 local terms energy: -134.087240 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -31.726 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -358.986576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.986576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.986576 (E_RNA) where: Base-Base interactions energy: -223.201 where: short stacking energy: -104.277 Base-Backbone interact. energy: 1.071 local terms energy: -136.856746 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -360.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861914 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.317 local terms energy: -141.410556 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -320.134822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.134822 (E_RNA) where: Base-Base interactions energy: -201.741 where: short stacking energy: -88.748 Base-Backbone interact. energy: -1.135 local terms energy: -117.259755 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -11.215 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: 416 Temperature: 1.350000 Total energy: -154.203548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.203548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.203548 (E_RNA) where: Base-Base interactions energy: -47.655 where: short stacking energy: -43.143 Base-Backbone interact. energy: -0.420 local terms energy: -106.128617 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -583.626086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626086 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -178.493 Base-Backbone interact. energy: -0.273 local terms energy: -193.065165 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -566.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012093 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.394 local terms energy: -170.704564 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.570 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -528.646458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.646458 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.345 local terms energy: -163.206515 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.370 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -521.336250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.336250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336250 (E_RNA) where: Base-Base interactions energy: -345.133 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.039 local terms energy: -176.164353 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -493.154235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.154235 (E_RNA) where: Base-Base interactions energy: -319.115 where: short stacking energy: -141.560 Base-Backbone interact. energy: 0.180 local terms energy: -174.219513 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -46.913 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -373.180262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.180262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.180262 (E_RNA) where: Base-Base interactions energy: -241.251 where: short stacking energy: -114.894 Base-Backbone interact. energy: -1.010 local terms energy: -130.918558 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -374.069746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.069746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.069746 (E_RNA) where: Base-Base interactions energy: -239.459 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.843 local terms energy: -133.767142 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -27.420 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -329.134697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.134697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.134697 (E_RNA) where: Base-Base interactions energy: -205.685 where: short stacking energy: -96.282 Base-Backbone interact. energy: 0.617 local terms energy: -124.066745 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -315.146505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.146505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.146505 (E_RNA) where: Base-Base interactions energy: -208.684 where: short stacking energy: -100.774 Base-Backbone interact. energy: 0.438 local terms energy: -106.900617 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -13.198 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -153.117256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.117256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.117256 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -32.644 Base-Backbone interact. energy: -0.946 local terms energy: -106.572572 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.355 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -573.814778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814778 (E_RNA) where: Base-Base interactions energy: -398.659 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.099 local terms energy: -175.056561 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.502 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -551.012737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012737 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -161.191 Base-Backbone interact. energy: 0.296 local terms energy: -171.352373 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -46.072 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -520.312099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312099 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.196 local terms energy: -166.345120 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -507.725549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.725549 (E_RNA) where: Base-Base interactions energy: -343.152 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.706 local terms energy: -163.867255 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -44.666 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -502.222461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.222461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222461 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.626 local terms energy: -164.646100 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -46.520 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: 418 Temperature: 1.150000 Total energy: -375.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305047 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -97.240 Base-Backbone interact. energy: 1.130 local terms energy: -139.587283 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -374.558954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558954 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -100.112 Base-Backbone interact. energy: 0.879 local terms energy: -147.502790 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -340.462539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.462539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.462539 (E_RNA) where: Base-Base interactions energy: -217.687 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.279 local terms energy: -122.496689 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -327.333260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.333260 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.942 local terms energy: -114.879075 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -14.914 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -153.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.802542 (E_RNA) where: Base-Base interactions energy: -60.271 where: short stacking energy: -59.162 Base-Backbone interact. energy: 0.674 local terms energy: -94.205792 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -571.808591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808591 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.327 local terms energy: -182.698814 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -569.915934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915934 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.479 local terms energy: -184.984057 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.895 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: 419 Temperature: 1.000000 Total energy: -527.693038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.693038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.693038 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.010 local terms energy: -165.864167 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -510.762502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762502 (E_RNA) where: Base-Base interactions energy: -348.015 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.221 local terms energy: -162.526768 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -485.405567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.405567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405567 (E_RNA) where: Base-Base interactions energy: -335.879 where: short stacking energy: -145.976 Base-Backbone interact. energy: -1.269 local terms energy: -148.257472 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.050 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -365.365139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.365139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.365139 (E_RNA) where: Base-Base interactions energy: -216.239 where: short stacking energy: -96.178 Base-Backbone interact. energy: -0.861 local terms energy: -148.264523 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -363.648717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.648717 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.095 local terms energy: -124.075200 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -348.259189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259189 (E_RNA) where: Base-Base interactions energy: -223.602 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.515 local terms energy: -124.141982 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -18.222 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -334.400984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.400984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.400984 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.300 local terms energy: -123.434781 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -21.647 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -150.282018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.282018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.282018 (E_RNA) where: Base-Base interactions energy: -44.765 where: short stacking energy: -44.227 Base-Backbone interact. energy: -0.224 local terms energy: -105.292396 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -575.807684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807684 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.012 local terms energy: -186.754183 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -565.902598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902598 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.324 local terms energy: -187.821828 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -519.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222293 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.044 local terms energy: -178.967597 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -514.477748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477748 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -160.821 Base-Backbone interact. energy: 0.723 local terms energy: -160.406241 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -44.944 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -508.412026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412026 (E_RNA) where: Base-Base interactions energy: -351.610 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.339 local terms energy: -156.462801 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -41.457 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -362.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.766639 (E_RNA) where: Base-Base interactions energy: -224.936 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.607 local terms energy: -137.223627 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -343.401661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.401661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.401661 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -102.877 Base-Backbone interact. energy: 3.299 local terms energy: -126.121919 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -350.503085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503085 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.037 local terms energy: -111.062560 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -342.019803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.019803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.019803 (E_RNA) where: Base-Base interactions energy: -212.919 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.357 local terms energy: -128.744114 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -164.041922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.041922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.041922 (E_RNA) where: Base-Base interactions energy: -62.066 where: short stacking energy: -39.844 Base-Backbone interact. energy: 0.380 local terms energy: -102.355993 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -578.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211001 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -179.356 Base-Backbone interact. energy: -0.098 local terms energy: -182.300330 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -541.070918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070918 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.006 local terms energy: -180.541244 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -551.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910548 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -165.214 Base-Backbone interact. energy: 1.685 local terms energy: -168.580973 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.511 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -535.694994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.694994 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.171 local terms energy: -169.254185 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -486.382318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.382318 (E_RNA) where: Base-Base interactions energy: -335.648 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.184 local terms energy: -150.550738 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -353.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.898477 (E_RNA) where: Base-Base interactions energy: -229.809 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.071 local terms energy: -124.018684 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -348.777052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.777052 (E_RNA) where: Base-Base interactions energy: -219.322 where: short stacking energy: -102.745 Base-Backbone interact. energy: -1.118 local terms energy: -128.337379 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -337.723031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.723031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.723031 (E_RNA) where: Base-Base interactions energy: -217.063 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.358 local terms energy: -120.302651 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -323.580193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.580193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.580193 (E_RNA) where: Base-Base interactions energy: -201.521 where: short stacking energy: -94.635 Base-Backbone interact. energy: 0.809 local terms energy: -122.867750 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -157.610951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.610951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.610951 (E_RNA) where: Base-Base interactions energy: -63.924 where: short stacking energy: -35.931 Base-Backbone interact. energy: -0.755 local terms energy: -92.931545 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.292 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: 422 Temperature: 0.900000 Total energy: -569.204231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204231 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -168.323 Base-Backbone interact. energy: 1.472 local terms energy: -189.684573 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -531.777544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.777544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777544 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.479 local terms energy: -168.248117 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -43.855 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -522.562087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562087 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.184 local terms energy: -158.999555 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -531.082005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082005 (E_RNA) where: Base-Base interactions energy: -367.966 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.618 local terms energy: -162.498188 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -484.552427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.552427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.552427 (E_RNA) where: Base-Base interactions energy: -320.754 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.168 local terms energy: -163.630355 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -41.632 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -332.751396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.751396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.751396 (E_RNA) where: Base-Base interactions energy: -211.738 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.151 local terms energy: -120.862287 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -376.021769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.021769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.021769 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.551 local terms energy: -126.533673 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -343.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112453 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.225 local terms energy: -111.814394 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -336.526404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.526404 (E_RNA) where: Base-Base interactions energy: -210.704 where: short stacking energy: -91.497 Base-Backbone interact. energy: 0.299 local terms energy: -126.121298 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -156.166691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.166691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.166691 (E_RNA) where: Base-Base interactions energy: -54.884 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.229 local terms energy: -101.054167 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -575.357590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357590 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -176.189 Base-Backbone interact. energy: -0.057 local terms energy: -181.466612 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.941 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -527.418371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418371 (E_RNA) where: Base-Base interactions energy: -349.802 where: short stacking energy: -156.166 Base-Backbone interact. energy: 1.159 local terms energy: -178.775096 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -527.833549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.833549 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.110 local terms energy: -179.798013 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -44.267 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -508.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075129 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -148.751 Base-Backbone interact. energy: 0.519 local terms energy: -152.584730 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -40.095 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: 423 Temperature: 1.100000 Total energy: -481.042413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.042413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042413 (E_RNA) where: Base-Base interactions energy: -319.237 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.486 local terms energy: -161.318981 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -378.917774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.917774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.917774 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -128.913 Base-Backbone interact. energy: 1.568 local terms energy: -137.572334 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -339.425026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.425026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.425026 (E_RNA) where: Base-Base interactions energy: -217.106 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.269 local terms energy: -122.049996 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -16.254 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -334.240184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.240184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.240184 (E_RNA) where: Base-Base interactions energy: -205.464 where: short stacking energy: -94.149 Base-Backbone interact. energy: 1.931 local terms energy: -130.706761 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -17.771 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: 423 Temperature: 1.300000 Total energy: -313.393614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.393614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.393614 (E_RNA) where: Base-Base interactions energy: -192.109 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.332 local terms energy: -120.952742 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -16.667 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -143.966092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.966092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.966092 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -45.898 Base-Backbone interact. energy: 0.414 local terms energy: -89.745340 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: 9.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -581.076081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076081 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -174.772 Base-Backbone interact. energy: -1.001 local terms energy: -184.435602 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -542.533171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533171 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.092 local terms energy: -179.900108 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -551.963563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.963563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963563 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.412 local terms energy: -176.516173 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.248 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -524.893527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.893527 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -164.254 Base-Backbone interact. energy: 0.216 local terms energy: -166.960475 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -40.413 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -437.726191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.726191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.726191 (E_RNA) where: Base-Base interactions energy: -297.418 where: short stacking energy: -122.518 Base-Backbone interact. energy: -0.900 local terms energy: -139.408476 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -32.563 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -372.836679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.836679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.836679 (E_RNA) where: Base-Base interactions energy: -228.481 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.262 local terms energy: -144.093194 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -327.739062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.739062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.739062 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.484 local terms energy: -116.367145 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -17.304 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -330.815453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.815453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.815453 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.485 local terms energy: -123.644847 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -341.210194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.210194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210194 (E_RNA) where: Base-Base interactions energy: -214.337 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.436 local terms energy: -126.437722 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -13.432 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -155.774476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.774476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.774476 (E_RNA) where: Base-Base interactions energy: -60.839 where: short stacking energy: -52.428 Base-Backbone interact. energy: 2.374 local terms energy: -97.309250 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -586.193539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193539 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -177.441 Base-Backbone interact. energy: 1.025 local terms energy: -195.767095 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -51.617 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -533.892101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892101 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -156.000 Base-Backbone interact. energy: 0.135 local terms energy: -168.765699 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -45.474 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -551.566202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.566202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566202 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.313 local terms energy: -172.728580 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.475 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -518.374269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.374269 (E_RNA) where: Base-Base interactions energy: -355.301 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.864 local terms energy: -162.209225 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -466.043582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.043582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.043582 (E_RNA) where: Base-Base interactions energy: -305.329 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.139 local terms energy: -160.575597 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -367.715253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.715253 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -106.751 Base-Backbone interact. energy: 1.281 local terms energy: -129.545579 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -352.752583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.752583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.752583 (E_RNA) where: Base-Base interactions energy: -220.120 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.413 local terms energy: -132.219065 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -342.354056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.354056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354056 (E_RNA) where: Base-Base interactions energy: -229.940 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.919 local terms energy: -111.495208 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -325.096751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.096751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.096751 (E_RNA) where: Base-Base interactions energy: -208.602 where: short stacking energy: -92.242 Base-Backbone interact. energy: -0.277 local terms energy: -116.218213 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -156.081377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.081377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.081377 (E_RNA) where: Base-Base interactions energy: -59.323 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.763 local terms energy: -95.995233 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -555.679253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679253 (E_RNA) where: Base-Base interactions energy: -369.588 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.405 local terms energy: -185.686223 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -47.946 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -566.461461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461461 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.171 local terms energy: -178.721576 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -51.298 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -548.284073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284073 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.903 local terms energy: -164.044026 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -543.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375868 (E_RNA) where: Base-Base interactions energy: -373.184 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.144 local terms energy: -170.048161 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -480.593315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.593315 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.327 local terms energy: -166.394371 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -370.742679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.742679 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.384 local terms energy: -129.298351 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -353.327573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.327573 (E_RNA) where: Base-Base interactions energy: -229.685 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.236 local terms energy: -123.407130 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.139 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -332.868974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.868974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.868974 (E_RNA) where: Base-Base interactions energy: -204.538 where: short stacking energy: -94.766 Base-Backbone interact. energy: -1.129 local terms energy: -127.202251 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -324.080195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.080195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.080195 (E_RNA) where: Base-Base interactions energy: -213.123 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.634 local terms energy: -110.322713 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -161.103601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.103601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.103601 (E_RNA) where: Base-Base interactions energy: -66.204 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.656 local terms energy: -94.243801 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.455 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: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -567.345262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345262 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.028 local terms energy: -173.991171 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -46.647 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -568.841019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841019 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -165.566 Base-Backbone interact. energy: 1.401 local terms energy: -180.066515 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.233 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -541.561825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.561825 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -152.652 Base-Backbone interact. energy: 0.092 local terms energy: -174.349117 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -539.174985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174985 (E_RNA) where: Base-Base interactions energy: -365.331 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.348 local terms energy: -173.495208 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -40.222 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -513.029986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.029986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.029986 (E_RNA) where: Base-Base interactions energy: -347.331 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.438 local terms energy: -165.260989 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -52.169 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: 427 Temperature: 1.150000 Total energy: -380.464601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.464601 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -105.149 Base-Backbone interact. energy: -0.063 local terms energy: -141.236391 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -27.125 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -356.793927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.793927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.793927 (E_RNA) where: Base-Base interactions energy: -225.664 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.329 local terms energy: -130.801462 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -27.295 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -336.954978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.954978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.954978 (E_RNA) where: Base-Base interactions energy: -215.212 where: short stacking energy: -112.664 Base-Backbone interact. energy: 0.423 local terms energy: -122.165800 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -332.706603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.706603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.706603 (E_RNA) where: Base-Base interactions energy: -205.999 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.622 local terms energy: -126.086345 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -142.721478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.721478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.721478 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -37.192 Base-Backbone interact. energy: -0.464 local terms energy: -101.751957 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -583.288784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288784 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -176.149 Base-Backbone interact. energy: -0.483 local terms energy: -191.279644 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -54.153 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: 428 Temperature: 0.950000 Total energy: -553.231862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231862 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -169.903 Base-Backbone interact. energy: 0.509 local terms energy: -174.681724 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -543.997149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997149 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.035 local terms energy: -176.409143 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -520.184127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.184127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.184127 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.306 local terms energy: -165.907490 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -41.056 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -500.622847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.622847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622847 (E_RNA) where: Base-Base interactions energy: -333.445 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.031 local terms energy: -167.147148 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.055 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -383.103043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.103043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103043 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.143 local terms energy: -146.792503 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -359.563630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.563630 (E_RNA) where: Base-Base interactions energy: -224.078 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.299 local terms energy: -135.186430 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -334.820237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.820237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.820237 (E_RNA) where: Base-Base interactions energy: -209.611 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.318 local terms energy: -124.891678 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -314.908710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.908710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.908710 (E_RNA) where: Base-Base interactions energy: -203.812 where: short stacking energy: -91.333 Base-Backbone interact. energy: 1.127 local terms energy: -112.223630 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -142.625086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.625086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.625086 (E_RNA) where: Base-Base interactions energy: -45.342 where: short stacking energy: -32.062 Base-Backbone interact. energy: -0.090 local terms energy: -97.192871 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: 5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -569.887293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887293 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.557 local terms energy: -177.260338 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -53.421 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -553.814133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814133 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.872 local terms energy: -175.169332 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -549.739351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.739351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739351 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.332 local terms energy: -179.639221 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -46.284 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -524.502718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.502718 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.440 local terms energy: -171.311922 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -504.945186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.945186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.945186 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.558 local terms energy: -164.993734 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.374 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: 429 Temperature: 1.150000 Total energy: -355.681343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.681343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.681343 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.046 local terms energy: -147.364201 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -27.093 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -348.871082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.871082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.871082 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -99.716 Base-Backbone interact. energy: -1.043 local terms energy: -123.068831 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -344.154863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.154863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.154863 (E_RNA) where: Base-Base interactions energy: -214.348 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.846 local terms energy: -128.960009 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -322.485749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.485749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.485749 (E_RNA) where: Base-Base interactions energy: -210.979 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.381 local terms energy: -111.125479 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -157.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.910587 (E_RNA) where: Base-Base interactions energy: -72.432 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.283 local terms energy: -85.196359 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -15.923 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -571.221736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.221736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221736 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -179.390 Base-Backbone interact. energy: -0.006 local terms energy: -187.868572 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -560.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986089 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.055 local terms energy: -176.470630 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -548.387329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387329 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -155.952 Base-Backbone interact. energy: 0.737 local terms energy: -186.738671 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -53.092 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -515.992358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992358 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.373 local terms energy: -155.782082 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -38.580 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: 430 Temperature: 1.100000 Total energy: -497.445931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.445931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.445931 (E_RNA) where: Base-Base interactions energy: -334.338 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.135 local terms energy: -162.973573 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -386.974699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.974699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.974699 (E_RNA) where: Base-Base interactions energy: -231.712 where: short stacking energy: -118.793 Base-Backbone interact. energy: 0.769 local terms energy: -156.030814 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -357.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.157426 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.115 local terms energy: -121.056487 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -333.315417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.315417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315417 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.584 local terms energy: -133.287490 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -344.379212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.379212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.379212 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -92.256 Base-Backbone interact. energy: 0.818 local terms energy: -143.637283 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -25.379 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: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -156.149087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.149087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.149087 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -41.100 Base-Backbone interact. energy: 1.909 local terms energy: -102.473474 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -577.597063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597063 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.040 local terms energy: -187.153339 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -565.061725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061725 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -171.208 Base-Backbone interact. energy: 0.287 local terms energy: -176.244488 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.915 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -540.082557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.082557 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.054 local terms energy: -162.354318 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -501.256226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.256226 (E_RNA) where: Base-Base interactions energy: -344.722 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.312 local terms energy: -156.222397 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -44.222 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: 431 Temperature: 1.100000 Total energy: -521.486662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.486662 (E_RNA) where: Base-Base interactions energy: -356.288 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.266 local terms energy: -164.932849 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -365.422819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.422819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.422819 (E_RNA) where: Base-Base interactions energy: -233.841 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.449 local terms energy: -131.132997 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -357.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.517791 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -117.423 Base-Backbone interact. energy: 2.539 local terms energy: -121.638323 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -339.736414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.736414 (E_RNA) where: Base-Base interactions energy: -221.054 where: short stacking energy: -102.758 Base-Backbone interact. energy: 0.395 local terms energy: -119.078267 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -309.799732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.799732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.799732 (E_RNA) where: Base-Base interactions energy: -176.810 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.686 local terms energy: -132.303806 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -171.491742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.491742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491742 (E_RNA) where: Base-Base interactions energy: -73.018 where: short stacking energy: -58.358 Base-Backbone interact. energy: 1.502 local terms energy: -99.976000 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -573.050264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050264 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.284 local terms energy: -179.435038 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -48.785 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -558.164850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164850 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.498 local terms energy: -172.803261 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -532.393576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.393576 (E_RNA) where: Base-Base interactions energy: -357.975 where: short stacking energy: -146.693 Base-Backbone interact. energy: 2.031 local terms energy: -176.449869 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.944 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: 432 Temperature: 1.050000 Total energy: -497.369362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.369362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.369362 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.596 local terms energy: -167.078946 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -479.985119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.985119 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.367 local terms energy: -151.540457 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -18.343 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -350.696894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.696894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.696894 (E_RNA) where: Base-Base interactions energy: -218.348 where: short stacking energy: -114.186 Base-Backbone interact. energy: 1.473 local terms energy: -133.822228 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -385.722878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.722878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.722878 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.593 local terms energy: -128.716057 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -370.074231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.074231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.074231 (E_RNA) where: Base-Base interactions energy: -233.382 where: short stacking energy: -112.910 Base-Backbone interact. energy: 0.224 local terms energy: -136.916221 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -27.168 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -343.321792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.321792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.321792 (E_RNA) where: Base-Base interactions energy: -226.786 where: short stacking energy: -99.962 Base-Backbone interact. energy: -1.022 local terms energy: -115.513580 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -11.804 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -152.681407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.681407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.681407 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -52.891 Base-Backbone interact. energy: 0.553 local terms energy: -87.038658 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -1.910 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -572.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470561 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.215 local terms energy: -182.913091 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -562.563618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563618 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.049 local terms energy: -175.314611 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -531.672098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672098 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.299 local terms energy: -173.962126 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -44.339 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -520.940247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.940247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.940247 (E_RNA) where: Base-Base interactions energy: -350.511 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.014 local terms energy: -170.415727 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -488.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245702 (E_RNA) where: Base-Base interactions energy: -335.194 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.731 local terms energy: -152.320110 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.184 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -354.999387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.999387 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -98.216 Base-Backbone interact. energy: 0.305 local terms energy: -142.066678 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -342.751196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.751196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.751196 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -99.045 Base-Backbone interact. energy: 0.008 local terms energy: -123.984693 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -347.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.610554 (E_RNA) where: Base-Base interactions energy: -214.436 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.498 local terms energy: -132.676378 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -335.484377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.484377 (E_RNA) where: Base-Base interactions energy: -219.477 where: short stacking energy: -102.218 Base-Backbone interact. energy: 1.141 local terms energy: -117.148739 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -160.284844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.284844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.284844 (E_RNA) where: Base-Base interactions energy: -54.282 where: short stacking energy: -49.553 Base-Backbone interact. energy: 1.824 local terms energy: -107.826592 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -575.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740821 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.640 local terms energy: -196.502103 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -54.415 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -562.836254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836254 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.419 local terms energy: -177.418624 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -53.830 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -531.025532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025532 (E_RNA) where: Base-Base interactions energy: -360.486 where: short stacking energy: -156.635 Base-Backbone interact. energy: -1.047 local terms energy: -169.492959 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -523.603335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.603335 (E_RNA) where: Base-Base interactions energy: -354.761 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.199 local terms energy: -168.642931 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -43.991 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -498.134442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.134442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134442 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.328 local terms energy: -159.650898 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -42.277 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -359.068617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.068617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.068617 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -111.608 Base-Backbone interact. energy: 1.522 local terms energy: -126.574082 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -362.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.673759 (E_RNA) where: Base-Base interactions energy: -222.795 where: short stacking energy: -105.808 Base-Backbone interact. energy: 0.394 local terms energy: -140.272462 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -349.650469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.650469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.650469 (E_RNA) where: Base-Base interactions energy: -204.813 where: short stacking energy: -95.031 Base-Backbone interact. energy: 0.604 local terms energy: -145.441139 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -314.588612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.588612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.588612 (E_RNA) where: Base-Base interactions energy: -200.092 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.898 local terms energy: -113.598091 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -178.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.406537 (E_RNA) where: Base-Base interactions energy: -64.430 where: short stacking energy: -55.224 Base-Backbone interact. energy: -1.045 local terms energy: -112.931630 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -585.689475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689475 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.527 local terms energy: -184.395289 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -552.690344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690344 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.006 local terms energy: -170.863728 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -52.712 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -523.271448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271448 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -160.484 Base-Backbone interact. energy: -1.981 local terms energy: -178.074320 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.331 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -514.187365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.187365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.187365 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -142.102 Base-Backbone interact. energy: 3.146 local terms energy: -166.132402 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -517.013411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013411 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.100 local terms energy: -155.609262 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.150 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -372.319554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.319554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.319554 (E_RNA) where: Base-Base interactions energy: -229.293 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.172 local terms energy: -142.854063 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -345.221773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.221773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.221773 (E_RNA) where: Base-Base interactions energy: -217.083 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.505 local terms energy: -127.633555 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -18.319 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -373.739170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.739170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.739170 (E_RNA) where: Base-Base interactions energy: -245.506 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.525 local terms energy: -127.707756 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -294.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.877350 (E_RNA) where: Base-Base interactions energy: -192.106 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.232 local terms energy: -102.539537 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -13.786 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -155.850930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.850930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.850930 (E_RNA) where: Base-Base interactions energy: -49.682 where: short stacking energy: -45.051 Base-Backbone interact. energy: 1.455 local terms energy: -107.623442 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -586.286298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286298 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.072 local terms energy: -179.855682 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.531 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -548.975687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975687 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.460 local terms energy: -176.480489 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -531.566155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566155 (E_RNA) where: Base-Base interactions energy: -360.676 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.098 local terms energy: -170.791817 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -508.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.935875 (E_RNA) where: Base-Base interactions energy: -346.291 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.242 local terms energy: -162.402852 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -504.900467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.900467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.900467 (E_RNA) where: Base-Base interactions energy: -341.772 where: short stacking energy: -137.112 Base-Backbone interact. energy: 0.431 local terms energy: -163.558557 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -374.846891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846891 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.373 local terms energy: -136.753444 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -26.534 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -365.363504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.363504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.363504 (E_RNA) where: Base-Base interactions energy: -231.760 where: short stacking energy: -107.362 Base-Backbone interact. energy: -0.389 local terms energy: -133.213762 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -24.525 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -347.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.837039 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -102.736 Base-Backbone interact. energy: -0.356 local terms energy: -119.022248 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -327.760053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.760053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.760053 (E_RNA) where: Base-Base interactions energy: -206.073 where: short stacking energy: -93.153 Base-Backbone interact. energy: 0.262 local terms energy: -121.948475 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -150.701423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.701423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.701423 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -28.098 Base-Backbone interact. energy: -0.759 local terms energy: -94.132460 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.203 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -584.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802521 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.480 local terms energy: -183.815166 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -546.175699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.175699 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.067 local terms energy: -184.945016 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -544.124909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124909 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.145 local terms energy: -170.356469 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -529.821267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821267 (E_RNA) where: Base-Base interactions energy: -365.910 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.024 local terms energy: -163.887408 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -484.025444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.025444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.025444 (E_RNA) where: Base-Base interactions energy: -331.954 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.081 local terms energy: -151.990238 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -43.199 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -373.957161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.957161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.957161 (E_RNA) where: Base-Base interactions energy: -244.004 where: short stacking energy: -112.838 Base-Backbone interact. energy: 0.589 local terms energy: -130.542146 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -22.735 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -355.151149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151149 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.551 local terms energy: -122.064078 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -16.074 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -318.942116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.942116 (E_RNA) where: Base-Base interactions energy: -211.676 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.411 local terms energy: -106.855367 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -320.841534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.841534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.841534 (E_RNA) where: Base-Base interactions energy: -201.453 where: short stacking energy: -98.883 Base-Backbone interact. energy: -2.198 local terms energy: -117.190930 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.396 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -153.724639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.724639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.724639 (E_RNA) where: Base-Base interactions energy: -72.610 where: short stacking energy: -45.720 Base-Backbone interact. energy: 2.865 local terms energy: -83.978914 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -579.523545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523545 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.474 local terms energy: -175.921781 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.218 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: 438 Temperature: 0.950000 Total energy: -559.554010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554010 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.018 local terms energy: -181.765104 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -46.641 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -537.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125039 (E_RNA) where: Base-Base interactions energy: -359.435 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.011 local terms energy: -177.679108 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -533.404990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404990 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.749 local terms energy: -162.293214 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -514.845514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.845514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845514 (E_RNA) where: Base-Base interactions energy: -342.750 where: short stacking energy: -161.274 Base-Backbone interact. energy: -1.317 local terms energy: -170.778241 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -358.210697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.210697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.210697 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.347 local terms energy: -139.838766 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -347.914077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.914077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.914077 (E_RNA) where: Base-Base interactions energy: -224.740 where: short stacking energy: -95.162 Base-Backbone interact. energy: 1.273 local terms energy: -124.447565 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -338.370129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.370129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.370129 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.353 local terms energy: -123.885832 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.913 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -166.950771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.950771 (E_RNA) where: Base-Base interactions energy: -51.566 where: short stacking energy: -41.677 Base-Backbone interact. energy: 2.786 local terms energy: -118.170625 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -292.981336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.981336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.981336 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.878 local terms energy: -112.820445 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -15.450 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: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -574.558431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558431 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.143 local terms energy: -175.205357 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -568.492259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492259 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -178.263 Base-Backbone interact. energy: 0.460 local terms energy: -186.744175 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -527.656315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.656315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656315 (E_RNA) where: Base-Base interactions energy: -373.557 where: short stacking energy: -158.596 Base-Backbone interact. energy: 0.376 local terms energy: -154.475355 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -537.535274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535274 (E_RNA) where: Base-Base interactions energy: -381.026 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.087 local terms energy: -156.422756 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -42.816 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -509.394877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.394877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.394877 (E_RNA) where: Base-Base interactions energy: -352.617 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.378 local terms energy: -156.399168 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -381.276555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276555 (E_RNA) where: Base-Base interactions energy: -232.002 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.246 local terms energy: -149.028475 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -32.836 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -372.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.976294 (E_RNA) where: Base-Base interactions energy: -245.226 where: short stacking energy: -103.632 Base-Backbone interact. energy: 0.080 local terms energy: -127.829823 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -325.940687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.940687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.940687 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.372 local terms energy: -128.545669 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -18.286 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: 439 Temperature: 1.300000 Total energy: -161.010654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.010654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.010654 (E_RNA) where: Base-Base interactions energy: -54.222 where: short stacking energy: -52.523 Base-Backbone interact. energy: -1.087 local terms energy: -105.702313 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -299.076322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.076322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.076322 (E_RNA) where: Base-Base interactions energy: -202.255 where: short stacking energy: -84.644 Base-Backbone interact. energy: -0.171 local terms energy: -96.650053 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -12.145 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: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -551.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657406 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -162.829 Base-Backbone interact. energy: 2.105 local terms energy: -175.162743 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -45.629 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: 440 Temperature: 0.950000 Total energy: -556.334219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.334219 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.123 local terms energy: -177.366634 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -46.558 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -559.850499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.850499 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.353 local terms energy: -166.807931 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -513.785972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.785972 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -148.326 Base-Backbone interact. energy: 1.351 local terms energy: -172.846434 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -505.059077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.059077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059077 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.238 local terms energy: -173.944772 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -385.505507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.505507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505507 (E_RNA) where: Base-Base interactions energy: -236.212 where: short stacking energy: -122.250 Base-Backbone interact. energy: 0.634 local terms energy: -149.927614 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.091 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -349.617189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617189 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.286 local terms energy: -144.469953 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.797 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -336.264970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.264970 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -104.952 Base-Backbone interact. energy: -1.045 local terms energy: -112.616913 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -308.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595662 (E_RNA) where: Base-Base interactions energy: -193.941 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.605 local terms energy: -114.049563 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -200.067539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.067539 (E_RNA) where: Base-Base interactions energy: -101.265 where: short stacking energy: -77.465 Base-Backbone interact. energy: 1.609 local terms energy: -100.410982 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -17.698 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -575.843278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843278 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -178.606 Base-Backbone interact. energy: -0.628 local terms energy: -184.436714 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -54.500 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: 441 Temperature: 0.950000 Total energy: -555.890581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890581 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.550 local terms energy: -176.716688 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -45.614 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -549.674380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674380 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.070 local terms energy: -177.778494 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.510 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -513.321219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.321219 (E_RNA) where: Base-Base interactions energy: -330.353 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.478 local terms energy: -182.490231 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -500.810641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.810641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810641 (E_RNA) where: Base-Base interactions energy: -329.385 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.880 local terms energy: -170.545679 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -46.819 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: 441 Temperature: 1.150000 Total energy: -372.291692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.291692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.291692 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -110.363 Base-Backbone interact. energy: 0.881 local terms energy: -136.519804 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -337.864594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864594 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -103.961 Base-Backbone interact. energy: 0.217 local terms energy: -122.730856 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -21.792 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -343.485641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.485641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.485641 (E_RNA) where: Base-Base interactions energy: -208.932 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.731 local terms energy: -133.822731 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -307.276616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.276616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.276616 (E_RNA) where: Base-Base interactions energy: -204.117 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.643 local terms energy: -102.516552 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -16.151 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -140.044738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.044738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.044738 (E_RNA) where: Base-Base interactions energy: -46.378 where: short stacking energy: -45.946 Base-Backbone interact. energy: -0.949 local terms energy: -92.718279 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: 2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -570.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587086 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.203 local terms energy: -182.804169 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.920 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: 442 Temperature: 0.950000 Total energy: -553.607119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607119 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -155.850 Base-Backbone interact. energy: 0.191 local terms energy: -180.230827 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.059 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -542.089273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089273 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.718 local terms energy: -166.712709 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -498.764964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.764964 (E_RNA) where: Base-Base interactions energy: -324.102 where: short stacking energy: -139.322 Base-Backbone interact. energy: -0.112 local terms energy: -174.550811 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -44.864 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: 442 Temperature: 1.100000 Total energy: -492.178552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178552 (E_RNA) where: Base-Base interactions energy: -335.760 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.125 local terms energy: -156.293573 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -18.911 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -388.437796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.437796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.437796 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.451 local terms energy: -145.892510 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -26.246 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: 442 Temperature: 1.200000 Total energy: -343.674667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.674667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.674667 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -97.300 Base-Backbone interact. energy: 0.913 local terms energy: -132.051088 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -334.140310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.140310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.140310 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.290 local terms energy: -121.187904 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -327.058263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.058263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.058263 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -96.026 Base-Backbone interact. energy: -0.072 local terms energy: -129.431024 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -20.824 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: 442 Temperature: 1.350000 Total energy: -148.567195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.567195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.567195 (E_RNA) where: Base-Base interactions energy: -51.179 where: short stacking energy: -49.811 Base-Backbone interact. energy: -0.382 local terms energy: -97.005889 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -570.768723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.768723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768723 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.872 local terms energy: -184.446458 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -543.659290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659290 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.292 local terms energy: -171.390061 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -41.848 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -544.818746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818746 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.017 local terms energy: -164.713677 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -512.000793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.000793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.000793 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -165.225 Base-Backbone interact. energy: 0.544 local terms energy: -170.996006 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -49.543 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -493.861572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.861572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.861572 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.360 local terms energy: -161.108259 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -42.755 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: 443 Temperature: 1.150000 Total energy: -373.240277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.240277 (E_RNA) where: Base-Base interactions energy: -231.991 where: short stacking energy: -117.490 Base-Backbone interact. energy: -1.063 local terms energy: -140.186606 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.526 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -360.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.970905 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.633 local terms energy: -124.351168 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -356.574821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.574821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.574821 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.905 local terms energy: -136.913037 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -330.144631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.144631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.144631 (E_RNA) where: Base-Base interactions energy: -200.712 where: short stacking energy: -86.471 Base-Backbone interact. energy: -2.121 local terms energy: -127.311716 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -173.332528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.332528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.332528 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.585 local terms energy: -109.948450 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -570.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868919 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.689 local terms energy: -167.111998 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -51.197 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -566.444927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444927 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.265 local terms energy: -183.938511 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -55.144 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -547.114100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.114100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114100 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.025 local terms energy: -175.086524 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -514.510435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.510435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.510435 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -147.126 Base-Backbone interact. energy: 0.299 local terms energy: -174.730438 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -42.635 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -497.300141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.300141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300141 (E_RNA) where: Base-Base interactions energy: -345.530 where: short stacking energy: -146.258 Base-Backbone interact. energy: 2.234 local terms energy: -154.003877 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -382.844085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.844085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.844085 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -114.422 Base-Backbone interact. energy: 1.538 local terms energy: -138.791198 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -356.131574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.131574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.131574 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.700 local terms energy: -142.624589 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -365.879373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.879373 (E_RNA) where: Base-Base interactions energy: -232.771 where: short stacking energy: -122.543 Base-Backbone interact. energy: 1.378 local terms energy: -134.485841 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -32.659 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -328.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339168 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -99.329 Base-Backbone interact. energy: -0.581 local terms energy: -131.536681 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -150.000802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.000802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.000802 (E_RNA) where: Base-Base interactions energy: -59.892 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.106 local terms energy: -90.002788 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -0.270 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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -567.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792826 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.597 local terms energy: -177.068720 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -545.456854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.456854 (E_RNA) where: Base-Base interactions energy: -371.997 where: short stacking energy: -158.421 Base-Backbone interact. energy: 0.253 local terms energy: -173.712858 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -562.658760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658760 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.021 local terms energy: -179.031680 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -515.306399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.306399 (E_RNA) where: Base-Base interactions energy: -358.478 where: short stacking energy: -148.778 Base-Backbone interact. energy: -1.201 local terms energy: -155.627598 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.960 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -493.667398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.667398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667398 (E_RNA) where: Base-Base interactions energy: -328.964 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.081 local terms energy: -164.622194 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -53.768 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -357.513820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.513820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.513820 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.440 local terms energy: -133.957289 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -357.483136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.483136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.483136 (E_RNA) where: Base-Base interactions energy: -216.255 where: short stacking energy: -100.767 Base-Backbone interact. energy: 2.204 local terms energy: -143.432252 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -354.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154130 (E_RNA) where: Base-Base interactions energy: -211.851 where: short stacking energy: -102.976 Base-Backbone interact. energy: 0.483 local terms energy: -142.786006 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -337.669853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.669853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.669853 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -94.527 Base-Backbone interact. energy: -1.410 local terms energy: -115.524856 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.367 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -148.182261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.182261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.182261 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.617 local terms energy: -91.521766 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: 6.219 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -566.466261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.466261 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -168.386 Base-Backbone interact. energy: -2.507 local terms energy: -183.691339 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -559.816229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816229 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.201 local terms energy: -177.855318 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -557.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709280 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -173.230 Base-Backbone interact. energy: -1.321 local terms energy: -181.108527 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -495.285865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285865 (E_RNA) where: Base-Base interactions energy: -323.245 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.399 local terms energy: -171.642251 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -31.010 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: 446 Temperature: 1.100000 Total energy: -413.018838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.018838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.018838 (E_RNA) where: Base-Base interactions energy: -263.712 where: short stacking energy: -135.916 Base-Backbone interact. energy: 0.564 local terms energy: -149.870210 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -386.044204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.044204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.044204 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -97.238 Base-Backbone interact. energy: -0.643 local terms energy: -132.895931 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -367.123309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123309 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.248 local terms energy: -137.743366 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -355.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.651241 (E_RNA) where: Base-Base interactions energy: -219.184 where: short stacking energy: -89.644 Base-Backbone interact. energy: -0.285 local terms energy: -136.182242 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -335.597755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.597755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.597755 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.998 local terms energy: -120.042712 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -151.749791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.749791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.749791 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.603 local terms energy: -104.096944 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -2.917 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -558.797737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797737 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -172.068 Base-Backbone interact. energy: 0.216 local terms energy: -181.126815 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -560.421878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421878 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -162.998 Base-Backbone interact. energy: -1.441 local terms energy: -184.612694 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.479 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -546.465502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465502 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -164.883 Base-Backbone interact. energy: 0.804 local terms energy: -165.252286 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -513.251961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.251961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.251961 (E_RNA) where: Base-Base interactions energy: -348.686 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.063 local terms energy: -164.503262 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -437.664476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664476 (E_RNA) where: Base-Base interactions energy: -279.004 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.034 local terms energy: -158.626938 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -37.228 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -378.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587826 (E_RNA) where: Base-Base interactions energy: -241.606 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.739 local terms energy: -136.242866 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.953 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -407.062473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.062473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.062473 (E_RNA) where: Base-Base interactions energy: -248.589 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.342 local terms energy: -158.131140 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -359.682576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.682576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.682576 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.950 local terms energy: -124.223069 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -323.375650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.375650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.375650 (E_RNA) where: Base-Base interactions energy: -199.701 where: short stacking energy: -89.980 Base-Backbone interact. energy: 0.707 local terms energy: -124.380888 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -22.693 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -159.546153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.546153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.546153 (E_RNA) where: Base-Base interactions energy: -53.227 where: short stacking energy: -49.003 Base-Backbone interact. energy: 0.281 local terms energy: -106.600813 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -568.543583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543583 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -179.047 Base-Backbone interact. energy: -0.103 local terms energy: -177.789357 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -55.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -548.166343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166343 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.149 local terms energy: -177.663877 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -505.241019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.241019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.241019 (E_RNA) where: Base-Base interactions energy: -341.479 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.145 local terms energy: -163.617328 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -43.610 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: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -530.270931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270931 (E_RNA) where: Base-Base interactions energy: -366.516 where: short stacking energy: -155.396 Base-Backbone interact. energy: 0.987 local terms energy: -164.741284 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -382.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888444 (E_RNA) where: Base-Base interactions energy: -249.872 where: short stacking energy: -119.857 Base-Backbone interact. energy: -1.280 local terms energy: -131.736331 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -406.054502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.054502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.054502 (E_RNA) where: Base-Base interactions energy: -251.909 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.326 local terms energy: -153.819491 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -413.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.707221 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.212 local terms energy: -147.419226 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -333.493409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.493409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.493409 (E_RNA) where: Base-Base interactions energy: -195.750 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.285 local terms energy: -137.457944 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -17.709 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -308.356425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.356425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.356425 (E_RNA) where: Base-Base interactions energy: -195.010 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.127 local terms energy: -113.219328 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -150.196239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.196239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.196239 (E_RNA) where: Base-Base interactions energy: -45.537 where: short stacking energy: -43.967 Base-Backbone interact. energy: 0.066 local terms energy: -104.725369 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -15.501 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -579.457172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457172 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.352 local terms energy: -195.722459 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -546.560045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560045 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.435 local terms energy: -170.939138 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -517.279690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.279690 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -155.283 Base-Backbone interact. energy: 2.083 local terms energy: -174.366723 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -528.772926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.772926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.772926 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.171 local terms energy: -169.928633 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -404.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.283198 (E_RNA) where: Base-Base interactions energy: -245.190 where: short stacking energy: -117.012 Base-Backbone interact. energy: 0.454 local terms energy: -159.547389 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -434.469615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.469615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.469615 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.981 local terms energy: -153.701663 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -371.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190376 (E_RNA) where: Base-Base interactions energy: -226.527 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.111 local terms energy: -144.552605 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -358.297783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.297783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.297783 (E_RNA) where: Base-Base interactions energy: -221.407 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.295 local terms energy: -136.594794 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -328.745370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.745370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.745370 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -111.827 Base-Backbone interact. energy: -0.384 local terms energy: -106.938718 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -148.856492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.856492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.856492 (E_RNA) where: Base-Base interactions energy: -47.258 where: short stacking energy: -41.064 Base-Backbone interact. energy: 0.172 local terms energy: -101.770580 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -0.604 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -571.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679132 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -164.858 Base-Backbone interact. energy: 0.825 local terms energy: -177.193574 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.223 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -553.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633167 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -160.552 Base-Backbone interact. energy: 0.938 local terms energy: -187.661682 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -54.391 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: 450 Temperature: 1.000000 Total energy: -542.690072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690072 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.355 local terms energy: -172.330771 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.300 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: 450 Temperature: 1.050000 Total energy: -504.398687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.398687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398687 (E_RNA) where: Base-Base interactions energy: -346.030 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.384 local terms energy: -157.984588 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -41.760 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: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -484.218961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.218961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218961 (E_RNA) where: Base-Base interactions energy: -317.499 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.059 local terms energy: -166.660399 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -369.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.985086 (E_RNA) where: Base-Base interactions energy: -232.529 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.459 local terms energy: -136.997181 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -357.909754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.909754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909754 (E_RNA) where: Base-Base interactions energy: -221.586 where: short stacking energy: -101.151 Base-Backbone interact. energy: -1.352 local terms energy: -134.971156 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -323.840292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.840292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840292 (E_RNA) where: Base-Base interactions energy: -206.563 where: short stacking energy: -105.016 Base-Backbone interact. energy: 4.644 local terms energy: -121.921234 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -336.558923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558923 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -101.701 Base-Backbone interact. energy: -1.119 local terms energy: -132.098624 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -21.600 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: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -159.583866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.583866 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -28.511 Base-Backbone interact. energy: 0.602 local terms energy: -91.671390 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -24.683 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -573.582864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582864 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.328 local terms energy: -184.446920 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -552.530065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530065 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.073 local terms energy: -172.462594 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -552.407827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407827 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -164.658 Base-Backbone interact. energy: 0.648 local terms energy: -172.226854 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -511.144241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.144241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.144241 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.084 local terms energy: -172.948255 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -496.870030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.870030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870030 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.435 local terms energy: -146.101378 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -384.528246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.528246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.528246 (E_RNA) where: Base-Base interactions energy: -243.692 where: short stacking energy: -127.072 Base-Backbone interact. energy: -0.350 local terms energy: -140.486068 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -341.542221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.542221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.542221 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -104.288 Base-Backbone interact. energy: -1.246 local terms energy: -113.663043 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -24.129 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -353.992013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.992013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.992013 (E_RNA) where: Base-Base interactions energy: -209.530 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.188 local terms energy: -144.274020 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -24.069 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -328.814332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.814332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.814332 (E_RNA) where: Base-Base interactions energy: -209.374 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.560 local terms energy: -118.880271 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -146.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.380580 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -42.331 Base-Backbone interact. energy: -1.237 local terms energy: -89.045157 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 4.596 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: 452 Temperature: 0.900000 Total energy: -578.491871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491871 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.018 local terms energy: -191.189526 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -543.724531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724531 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.145 local terms energy: -182.715408 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -53.803 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: 452 Temperature: 1.000000 Total energy: -544.921347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921347 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.526 local terms energy: -169.123165 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -493.870219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.870219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870219 (E_RNA) where: Base-Base interactions energy: -335.007 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.695 local terms energy: -158.168484 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -461.933872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.933872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.933872 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.461 local terms energy: -156.930248 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -28.453 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -371.678311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.678311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.678311 (E_RNA) where: Base-Base interactions energy: -231.104 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.321 local terms energy: -140.253599 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -341.628810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.628810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.628810 (E_RNA) where: Base-Base interactions energy: -203.326 where: short stacking energy: -103.348 Base-Backbone interact. energy: 0.583 local terms energy: -138.886030 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -24.398 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -325.559429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.559429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.559429 (E_RNA) where: Base-Base interactions energy: -200.321 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.383 local terms energy: -124.855588 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -339.158175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.158175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.158175 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.267 local terms energy: -125.824037 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -18.676 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -149.532510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.532510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.532510 (E_RNA) where: Base-Base interactions energy: -41.574 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.560 local terms energy: -107.399015 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 3.828 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: 453 Temperature: 0.900000 Total energy: -579.625021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625021 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.225 local terms energy: -188.970331 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -552.161535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161535 (E_RNA) where: Base-Base interactions energy: -373.362 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.136 local terms energy: -178.663440 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -55.488 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: 453 Temperature: 1.000000 Total energy: -565.490841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490841 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.521 local terms energy: -174.920697 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -44.849 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -521.070671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.070671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070671 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.021 local terms energy: -176.019517 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -455.942734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.942734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942734 (E_RNA) where: Base-Base interactions energy: -321.188 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.608 local terms energy: -134.147249 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -359.295120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.295120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.295120 (E_RNA) where: Base-Base interactions energy: -212.102 where: short stacking energy: -102.726 Base-Backbone interact. energy: -1.488 local terms energy: -145.704743 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -26.861 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -329.213484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.213484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.213484 (E_RNA) where: Base-Base interactions energy: -195.132 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.311 local terms energy: -133.769699 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -340.810281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.810281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.810281 (E_RNA) where: Base-Base interactions energy: -216.890 where: short stacking energy: -109.490 Base-Backbone interact. energy: 1.460 local terms energy: -125.380690 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -14.538 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -319.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098433 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.718 local terms energy: -116.080481 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -154.566294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.566294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.566294 (E_RNA) where: Base-Base interactions energy: -55.126 where: short stacking energy: -30.486 Base-Backbone interact. energy: 0.752 local terms energy: -100.192652 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: 7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -571.356805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356805 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.204 local terms energy: -183.923080 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.286 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -541.780079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780079 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.061 local terms energy: -183.499976 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -545.677945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677945 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.589 local terms energy: -163.456648 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.090 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -509.830760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.830760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830760 (E_RNA) where: Base-Base interactions energy: -343.815 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.791 local terms energy: -165.224437 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -475.317289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.317289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.317289 (E_RNA) where: Base-Base interactions energy: -323.962 where: short stacking energy: -134.784 Base-Backbone interact. energy: 0.145 local terms energy: -151.500710 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.505 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: 454 Temperature: 1.150000 Total energy: -386.791019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.791019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791019 (E_RNA) where: Base-Base interactions energy: -238.601 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.262 local terms energy: -147.928612 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -338.863156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.863156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.863156 (E_RNA) where: Base-Base interactions energy: -212.529 where: short stacking energy: -110.838 Base-Backbone interact. energy: 2.582 local terms energy: -128.915415 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -323.468857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.468857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.468857 (E_RNA) where: Base-Base interactions energy: -201.901 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.505 local terms energy: -121.062871 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -346.058708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.058708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.058708 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -93.619 Base-Backbone interact. energy: -0.623 local terms energy: -135.560376 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -160.444016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.444016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.444016 (E_RNA) where: Base-Base interactions energy: -57.559 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.490 local terms energy: -102.395104 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -578.509821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.509821 (E_RNA) where: Base-Base interactions energy: -395.452 where: short stacking energy: -171.983 Base-Backbone interact. energy: -1.332 local terms energy: -181.725590 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -566.183832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.183832 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.242 local terms energy: -171.541403 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -551.902351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902351 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.443 local terms energy: -182.490247 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.765 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -514.282152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.282152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282152 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -153.658 Base-Backbone interact. energy: 1.181 local terms energy: -159.086656 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -501.202047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.202047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202047 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.345 local terms energy: -158.426864 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -398.193759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.193759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.193759 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.373 local terms energy: -147.573116 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -27.811 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: 455 Temperature: 1.200000 Total energy: -369.481491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.481491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481491 (E_RNA) where: Base-Base interactions energy: -232.745 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.165 local terms energy: -136.571556 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -31.971 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: 455 Temperature: 1.250000 Total energy: -343.146759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.146759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.146759 (E_RNA) where: Base-Base interactions energy: -211.766 where: short stacking energy: -96.654 Base-Backbone interact. energy: 1.418 local terms energy: -132.799179 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -322.536892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.536892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.536892 (E_RNA) where: Base-Base interactions energy: -200.043 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.520 local terms energy: -121.973435 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -152.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.556433 (E_RNA) where: Base-Base interactions energy: -47.215 where: short stacking energy: -39.203 Base-Backbone interact. energy: 0.244 local terms energy: -105.585404 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.563 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: 456 Temperature: 0.900000 Total energy: -573.040867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040867 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.005 local terms energy: -180.062119 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -553.409988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409988 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.478 local terms energy: -180.685252 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -51.114 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -557.469402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469402 (E_RNA) where: Base-Base interactions energy: -372.991 where: short stacking energy: -169.400 Base-Backbone interact. energy: 0.211 local terms energy: -184.689277 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -535.180020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.180020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180020 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -157.116 Base-Backbone interact. energy: 0.231 local terms energy: -173.450363 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -44.124 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -496.005596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.005596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005596 (E_RNA) where: Base-Base interactions energy: -332.155 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.445 local terms energy: -163.405737 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -389.100668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.100668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100668 (E_RNA) where: Base-Base interactions energy: -230.395 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.114 local terms energy: -158.591081 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -340.534683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534683 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -100.303 Base-Backbone interact. energy: 0.021 local terms energy: -141.942126 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -327.102357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.102357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.102357 (E_RNA) where: Base-Base interactions energy: -193.163 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.881 local terms energy: -133.058899 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.240 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -327.969675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.969675 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -101.435 Base-Backbone interact. energy: 1.272 local terms energy: -123.597853 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -171.159566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.159566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.159566 (E_RNA) where: Base-Base interactions energy: -62.117 where: short stacking energy: -47.985 Base-Backbone interact. energy: 0.282 local terms energy: -109.325136 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -571.045600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045600 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.003 local terms energy: -178.727620 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -561.704358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704358 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.167 local terms energy: -183.743139 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.250 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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -550.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343022 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -168.922 Base-Backbone interact. energy: -1.062 local terms energy: -167.775411 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -50.347 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -519.778285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778285 (E_RNA) where: Base-Base interactions energy: -350.376 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.010 local terms energy: -169.392378 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -502.688023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688023 (E_RNA) where: Base-Base interactions energy: -336.256 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.498 local terms energy: -165.933478 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -381.920309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920309 (E_RNA) where: Base-Base interactions energy: -234.810 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.324 local terms energy: -146.786987 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -358.022445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.022445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.022445 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.203 local terms energy: -136.752402 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -380.321706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321706 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -119.941 Base-Backbone interact. energy: 0.290 local terms energy: -146.019173 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -35.755 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -337.450196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.450196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.450196 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -90.650 Base-Backbone interact. energy: 0.768 local terms energy: -124.354352 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -156.462815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.462815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.462815 (E_RNA) where: Base-Base interactions energy: -42.644 where: short stacking energy: -32.828 Base-Backbone interact. energy: 0.012 local terms energy: -113.830319 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -559.513334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513334 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.222 local terms energy: -174.963652 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -54.323 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -560.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326156 (E_RNA) where: Base-Base interactions energy: -383.324 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.056 local terms energy: -176.946166 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -534.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325077 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.068 local terms energy: -175.958691 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.737 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: 458 Temperature: 1.050000 Total energy: -536.372294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372294 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.562 local terms energy: -169.574241 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.448 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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -498.161768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161768 (E_RNA) where: Base-Base interactions energy: -340.991 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.246 local terms energy: -156.924174 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.991 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -368.998314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.998314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.998314 (E_RNA) where: Base-Base interactions energy: -224.548 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.177 local terms energy: -144.272818 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -357.422364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.422364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.422364 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.140 local terms energy: -125.927129 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -320.698914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.698914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.698914 (E_RNA) where: Base-Base interactions energy: -196.565 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.849 local terms energy: -123.284850 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -18.348 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -317.282994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.282994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.282994 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.042 local terms energy: -120.639393 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -163.136814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.136814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.136814 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -54.727 Base-Backbone interact. energy: 0.807 local terms energy: -89.552635 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -558.147406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147406 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -176.562 Base-Backbone interact. energy: -0.176 local terms energy: -178.825631 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -565.488009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.488009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488009 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.174 local terms energy: -174.221069 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -549.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206075 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.067 local terms energy: -161.349494 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.490 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -533.681144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.681144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681144 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.085 local terms energy: -167.776151 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -502.987164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.987164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987164 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.117 local terms energy: -158.159588 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -44.517 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -374.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.895321 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.091 local terms energy: -129.232894 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -343.945124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.945124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.945124 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.259 local terms energy: -115.844353 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -16.091 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -353.244917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.244917 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -97.109 Base-Backbone interact. energy: -1.099 local terms energy: -139.101393 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -328.532966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.532966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.532966 (E_RNA) where: Base-Base interactions energy: -199.383 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.285 local terms energy: -128.864820 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -13.518 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -157.308758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.308758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.308758 (E_RNA) where: Base-Base interactions energy: -60.977 where: short stacking energy: -46.848 Base-Backbone interact. energy: -1.092 local terms energy: -95.240046 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -556.213433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.213433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213433 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.429 local terms energy: -179.591747 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -566.164512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164512 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.661 local terms energy: -171.822272 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -530.467158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.467158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467158 (E_RNA) where: Base-Base interactions energy: -344.200 where: short stacking energy: -145.220 Base-Backbone interact. energy: 0.751 local terms energy: -187.017349 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -42.246 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -535.279919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.279919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279919 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -146.690 Base-Backbone interact. energy: -1.185 local terms energy: -174.515915 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -410.477429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.477429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.477429 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.759 local terms energy: -159.093975 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -499.729108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.729108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729108 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.855 local terms energy: -168.387840 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -350.262629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.262629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262629 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -86.167 Base-Backbone interact. energy: -0.530 local terms energy: -136.895549 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -333.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.379150 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.199 local terms energy: -135.420513 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -317.428492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.428492 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -108.361 Base-Backbone interact. energy: 1.081 local terms energy: -109.601408 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -145.902846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.902846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.902846 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -42.335 Base-Backbone interact. energy: 0.005 local terms energy: -102.047499 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -558.142236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142236 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.358 local terms energy: -178.708117 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -553.718365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718365 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.742 local terms energy: -179.227288 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -47.709 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -540.159242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159242 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.278 local terms energy: -174.962678 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -45.972 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -526.484736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.484736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484736 (E_RNA) where: Base-Base interactions energy: -359.573 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.127 local terms energy: -166.784013 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -395.583575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.583575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.583575 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.671 local terms energy: -151.549457 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -17.045 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -463.099213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.099213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.099213 (E_RNA) where: Base-Base interactions energy: -315.765 where: short stacking energy: -135.590 Base-Backbone interact. energy: 0.895 local terms energy: -148.229205 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.286 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -344.519125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.519125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.519125 (E_RNA) where: Base-Base interactions energy: -225.111 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.358 local terms energy: -119.049569 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -339.915768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.915768 (E_RNA) where: Base-Base interactions energy: -203.419 where: short stacking energy: -87.027 Base-Backbone interact. energy: 0.338 local terms energy: -136.835007 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -17.713 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -341.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.667878 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.144 local terms energy: -130.680701 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -24.697 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -159.045548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.045548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.045548 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -53.129 Base-Backbone interact. energy: -1.215 local terms energy: -97.508750 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -567.862482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862482 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -166.394 Base-Backbone interact. energy: 2.314 local terms energy: -186.103263 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -563.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912468 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.028 local terms energy: -173.955260 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -52.003 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -535.847097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847097 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.079 local terms energy: -170.982543 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -42.319 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -521.921904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921904 (E_RNA) where: Base-Base interactions energy: -351.707 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.153 local terms energy: -170.062309 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -505.849452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849452 (E_RNA) where: Base-Base interactions energy: -350.070 where: short stacking energy: -157.786 Base-Backbone interact. energy: 0.264 local terms energy: -156.043809 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -369.833381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.833381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.833381 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.171 local terms energy: -128.842118 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -336.025453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025453 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.964 local terms energy: -126.294432 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -344.047013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.047013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.047013 (E_RNA) where: Base-Base interactions energy: -212.642 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.419 local terms energy: -130.986027 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -310.706011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.706011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.706011 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.989 local terms energy: -114.140995 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -148.071241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.071241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.071241 (E_RNA) where: Base-Base interactions energy: -50.489 where: short stacking energy: -43.448 Base-Backbone interact. energy: 2.644 local terms energy: -100.226257 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -553.884424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884424 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.335 local terms energy: -167.207318 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -42.605 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: 463 Temperature: 0.950000 Total energy: -570.377965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377965 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -175.461 Base-Backbone interact. energy: 0.578 local terms energy: -174.011581 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.108 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -542.702795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702795 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.552 local terms energy: -169.909702 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -51.318 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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -521.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380315 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.002 local terms energy: -167.755220 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -43.024 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -496.723140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.723140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.723140 (E_RNA) where: Base-Base interactions energy: -341.348 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.331 local terms energy: -155.043880 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -393.657869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.657869 (E_RNA) where: Base-Base interactions energy: -247.689 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.177 local terms energy: -145.792449 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -364.478473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.478473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.478473 (E_RNA) where: Base-Base interactions energy: -216.547 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.834 local terms energy: -147.097154 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -30.371 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: 463 Temperature: 1.250000 Total energy: -341.640195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640195 (E_RNA) where: Base-Base interactions energy: -215.966 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.770 local terms energy: -124.903464 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -335.678140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.678140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.678140 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.733 local terms energy: -129.824598 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -15.994 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -163.560900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.560900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.560900 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -59.223 Base-Backbone interact. energy: 1.785 local terms energy: -105.890915 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -6.916 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -563.872835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872835 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.236 local terms energy: -177.809673 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -48.502 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: 464 Temperature: 0.950000 Total energy: -569.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339691 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.613 local terms energy: -178.043243 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -526.661582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661582 (E_RNA) where: Base-Base interactions energy: -353.877 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.179 local terms energy: -172.606050 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.940 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -521.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.284588 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.014 local terms energy: -164.310541 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -502.166491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166491 (E_RNA) where: Base-Base interactions energy: -334.666 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.040 local terms energy: -167.460062 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -387.086749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.086749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.086749 (E_RNA) where: Base-Base interactions energy: -240.802 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.404 local terms energy: -145.879952 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.152 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -361.887225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.887225 (E_RNA) where: Base-Base interactions energy: -227.948 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.210 local terms energy: -133.729858 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -328.785951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.785951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.785951 (E_RNA) where: Base-Base interactions energy: -205.149 where: short stacking energy: -85.353 Base-Backbone interact. energy: -1.585 local terms energy: -122.051231 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -324.073218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.073218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073218 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -96.102 Base-Backbone interact. energy: 3.268 local terms energy: -121.792010 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -147.647676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.647676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.647676 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.417 local terms energy: -91.604759 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -567.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403955 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.081 local terms energy: -175.833572 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -569.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872052 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.754 local terms energy: -174.326603 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -531.924709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.924709 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.016 local terms energy: -160.956858 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.843 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -512.166211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166211 (E_RNA) where: Base-Base interactions energy: -349.794 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.648 local terms energy: -161.724497 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.548 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -500.091920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.091920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.091920 (E_RNA) where: Base-Base interactions energy: -335.140 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.061 local terms energy: -164.890791 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -402.134783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.134783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.134783 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.434 local terms energy: -154.021036 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -364.489012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.489012 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.423 local terms energy: -138.702850 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.461 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -328.742396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.742396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742396 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.145 local terms energy: -122.889821 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -14.393 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -350.292023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.292023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.292023 (E_RNA) where: Base-Base interactions energy: -224.414 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.457 local terms energy: -125.420952 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -157.536575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.536575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.536575 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.916 local terms energy: -88.731175 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -561.877314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877314 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.116 local terms energy: -180.933573 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.547 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -548.042630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042630 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.559 local terms energy: -174.898827 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.114 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -532.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389730 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.252 local terms energy: -167.084106 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -43.846 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -507.284896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.284896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284896 (E_RNA) where: Base-Base interactions energy: -332.908 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.458 local terms energy: -173.918664 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -496.845783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845783 (E_RNA) where: Base-Base interactions energy: -330.340 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.018 local terms energy: -166.487311 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.395 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -382.956499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.956499 (E_RNA) where: Base-Base interactions energy: -232.084 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.465 local terms energy: -150.407183 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -376.281402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.281402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.281402 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.359 local terms energy: -144.923718 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -27.939 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -355.640774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.640774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.640774 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -109.917 Base-Backbone interact. energy: 0.689 local terms energy: -132.675650 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -329.253298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.253298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.253298 (E_RNA) where: Base-Base interactions energy: -197.421 where: short stacking energy: -79.689 Base-Backbone interact. energy: 1.472 local terms energy: -133.304157 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.661 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -148.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.791314 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -50.303 Base-Backbone interact. energy: -0.429 local terms energy: -87.636056 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: 2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -558.742133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742133 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.053 local terms energy: -175.024624 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.788 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -550.939996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939996 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -173.481 Base-Backbone interact. energy: -1.119 local terms energy: -153.887013 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -547.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220763 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.683 local terms energy: -177.877139 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -489.050033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.050033 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -147.486 Base-Backbone interact. energy: 0.330 local terms energy: -146.993069 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -496.792222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.792222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792222 (E_RNA) where: Base-Base interactions energy: -322.150 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.883 local terms energy: -173.759367 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -378.064081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.064081 (E_RNA) where: Base-Base interactions energy: -226.479 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.308 local terms energy: -151.277141 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -344.457048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.457048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.457048 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -103.382 Base-Backbone interact. energy: 0.172 local terms energy: -118.234644 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -325.083308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083308 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.391 local terms energy: -125.273208 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -310.739415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739415 (E_RNA) where: Base-Base interactions energy: -200.651 where: short stacking energy: -85.883 Base-Backbone interact. energy: 0.414 local terms energy: -110.502563 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -154.609358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.609358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.609358 (E_RNA) where: Base-Base interactions energy: -60.733 where: short stacking energy: -57.771 Base-Backbone interact. energy: -1.342 local terms energy: -92.533969 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -564.126997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126997 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -177.747 Base-Backbone interact. energy: -0.011 local terms energy: -174.090288 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -544.416107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416107 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.081 local terms energy: -175.118891 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.466 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -541.986757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.986757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.986757 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.412 local terms energy: -169.540771 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -47.909 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: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -474.620230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.620230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.620230 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.500 local terms energy: -143.594839 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -18.707 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -500.836410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.836410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.836410 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.253 local terms energy: -170.750601 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.720 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -372.877775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877775 (E_RNA) where: Base-Base interactions energy: -219.546 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.204 local terms energy: -153.127871 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -365.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.939488 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.089 local terms energy: -130.465110 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -313.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243003 (E_RNA) where: Base-Base interactions energy: -179.346 where: short stacking energy: -83.911 Base-Backbone interact. energy: 0.883 local terms energy: -134.779676 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -311.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.390250 (E_RNA) where: Base-Base interactions energy: -192.372 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.455 local terms energy: -118.563571 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -171.543773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.543773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.543773 (E_RNA) where: Base-Base interactions energy: -58.378 where: short stacking energy: -58.378 Base-Backbone interact. energy: -1.053 local terms energy: -112.112604 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -565.453360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453360 (E_RNA) where: Base-Base interactions energy: -382.254 where: short stacking energy: -164.113 Base-Backbone interact. energy: -1.254 local terms energy: -181.944791 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.155 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -537.539578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539578 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.335 local terms energy: -160.366874 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.605 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -535.173977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.173977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173977 (E_RNA) where: Base-Base interactions energy: -360.165 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.213 local terms energy: -174.795907 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -46.062 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -469.868084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.868084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.868084 (E_RNA) where: Base-Base interactions energy: -316.309 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.283 local terms energy: -153.276354 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -443.555129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.555129 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.458 local terms energy: -149.920629 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.479 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -347.195800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.195800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.195800 (E_RNA) where: Base-Base interactions energy: -221.660 where: short stacking energy: -101.374 Base-Backbone interact. energy: -1.022 local terms energy: -124.513637 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -363.053310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.053310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.053310 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -118.661 Base-Backbone interact. energy: -1.033 local terms energy: -127.361579 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -26.396 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -330.751162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751162 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.169 local terms energy: -129.063937 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -294.631751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.631751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.631751 (E_RNA) where: Base-Base interactions energy: -170.605 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.607 local terms energy: -123.419462 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -15.121 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -165.424985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.424985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.424985 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -45.353 Base-Backbone interact. energy: -0.082 local terms energy: -115.292058 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -22.266 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -560.552412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552412 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.345 local terms energy: -184.156019 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -548.330405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330405 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -171.808 Base-Backbone interact. energy: 2.240 local terms energy: -171.828491 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -548.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340952 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -160.400 Base-Backbone interact. energy: 1.634 local terms energy: -172.043175 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -470.081520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.081520 (E_RNA) where: Base-Base interactions energy: -320.374 where: short stacking energy: -131.637 Base-Backbone interact. energy: 1.272 local terms energy: -150.980067 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.552 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -442.645575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.645575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.645575 (E_RNA) where: Base-Base interactions energy: -287.902 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.723 local terms energy: -154.020473 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -365.269202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269202 (E_RNA) where: Base-Base interactions energy: -221.888 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.740 local terms energy: -142.640583 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -347.039036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.039036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.039036 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.850 local terms energy: -131.634342 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -355.835389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.835389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.835389 (E_RNA) where: Base-Base interactions energy: -212.379 where: short stacking energy: -100.294 Base-Backbone interact. energy: 1.793 local terms energy: -145.248613 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -324.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.394839 (E_RNA) where: Base-Base interactions energy: -201.111 where: short stacking energy: -94.477 Base-Backbone interact. energy: -0.455 local terms energy: -122.828732 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -18.916 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -153.193369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.193369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.193369 (E_RNA) where: Base-Base interactions energy: -49.809 where: short stacking energy: -47.480 Base-Backbone interact. energy: 3.587 local terms energy: -106.971441 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -562.538387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538387 (E_RNA) where: Base-Base interactions energy: -384.707 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.497 local terms energy: -177.334446 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -541.993465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993465 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.863 local terms energy: -174.738650 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.751 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: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -546.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.974501 (E_RNA) where: Base-Base interactions energy: -361.975 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.202 local terms energy: -184.797361 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -471.221456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.221456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.221456 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.375 local terms energy: -156.785837 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -31.182 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -485.441829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.441829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.441829 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.103 local terms energy: -162.914006 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -346.520577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.520577 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -103.442 Base-Backbone interact. energy: -1.236 local terms energy: -147.142644 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -29.754 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: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -354.140338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.140338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.140338 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -97.839 Base-Backbone interact. energy: -1.824 local terms energy: -139.180015 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -20.036 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -354.248132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.248132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.248132 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.745 local terms energy: -136.671738 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -320.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.519199 (E_RNA) where: Base-Base interactions energy: -210.110 where: short stacking energy: -100.380 Base-Backbone interact. energy: 0.179 local terms energy: -110.588555 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -18.670 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -156.771395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.771395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.771395 (E_RNA) where: Base-Base interactions energy: -56.506 where: short stacking energy: -51.847 Base-Backbone interact. energy: -0.125 local terms energy: -100.141101 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -19.445 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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -569.895163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895163 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.009 local terms energy: -180.761505 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -560.291105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291105 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.445 local terms energy: -179.011104 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -47.599 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -533.775601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775601 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.198 local terms energy: -157.560615 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -42.780 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: 472 Temperature: 1.050000 Total energy: -471.463522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.463522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.463522 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.979 local terms energy: -164.990190 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -494.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608524 (E_RNA) where: Base-Base interactions energy: -338.673 where: short stacking energy: -152.051 Base-Backbone interact. energy: 0.602 local terms energy: -156.537151 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -42.717 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -336.661506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.661506 (E_RNA) where: Base-Base interactions energy: -216.504 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.859 local terms energy: -119.298971 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -367.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.999272 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.067 local terms energy: -144.678726 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -334.438170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.438170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438170 (E_RNA) where: Base-Base interactions energy: -193.290 where: short stacking energy: -95.649 Base-Backbone interact. energy: -0.202 local terms energy: -140.945839 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -320.663176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663176 (E_RNA) where: Base-Base interactions energy: -188.335 where: short stacking energy: -90.875 Base-Backbone interact. energy: 0.704 local terms energy: -133.031733 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -17.289 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -165.592925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.592925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.592925 (E_RNA) where: Base-Base interactions energy: -77.282 where: short stacking energy: -55.269 Base-Backbone interact. energy: 0.876 local terms energy: -89.187098 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -0.030 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: 473 Temperature: 0.900000 Total energy: -562.423538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423538 (E_RNA) where: Base-Base interactions energy: -381.778 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.887 local terms energy: -179.758490 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -565.588416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588416 (E_RNA) where: Base-Base interactions energy: -381.778 where: short stacking energy: -172.398 Base-Backbone interact. energy: 0.335 local terms energy: -184.145696 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -51.883 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: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -536.119406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.119406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119406 (E_RNA) where: Base-Base interactions energy: -362.036 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.167 local terms energy: -173.917051 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -48.216 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: 473 Temperature: 1.050000 Total energy: -510.730486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.730486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.730486 (E_RNA) where: Base-Base interactions energy: -348.800 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.565 local terms energy: -161.365909 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.231 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -447.443571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.443571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.443571 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.501 local terms energy: -151.681493 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -374.297308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.297308 (E_RNA) where: Base-Base interactions energy: -229.249 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.547 local terms energy: -144.500729 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -339.628167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.628167 (E_RNA) where: Base-Base interactions energy: -209.427 where: short stacking energy: -99.890 Base-Backbone interact. energy: -2.101 local terms energy: -128.099925 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -338.026588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026588 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -96.222 Base-Backbone interact. energy: -0.023 local terms energy: -113.021699 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -326.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.590996 (E_RNA) where: Base-Base interactions energy: -190.976 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.413 local terms energy: -135.202103 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -17.501 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: 473 Temperature: 1.350000 Total energy: -155.359531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.359531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.359531 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.412 local terms energy: -110.230803 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: 1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -565.975328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975328 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.435 local terms energy: -173.147472 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.352 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -551.840605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.840605 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.322 local terms energy: -178.161170 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -530.053129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.053129 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.093 local terms energy: -173.346398 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.503 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -529.034428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.034428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034428 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -147.463 Base-Backbone interact. energy: -1.939 local terms energy: -165.244002 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -467.289153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.289153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.289153 (E_RNA) where: Base-Base interactions energy: -318.690 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.154 local terms energy: -148.445176 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -35.646 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -377.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.515730 (E_RNA) where: Base-Base interactions energy: -233.789 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.515 local terms energy: -143.211280 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -348.078965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.078965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.078965 (E_RNA) where: Base-Base interactions energy: -212.436 where: short stacking energy: -103.859 Base-Backbone interact. energy: -0.389 local terms energy: -135.253626 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -329.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.512658 (E_RNA) where: Base-Base interactions energy: -209.412 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.318 local terms energy: -119.782414 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -18.695 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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -321.987663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987663 (E_RNA) where: Base-Base interactions energy: -210.182 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.899 local terms energy: -110.906329 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -13.369 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -162.182075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.182075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.182075 (E_RNA) where: Base-Base interactions energy: -53.593 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.189 local terms energy: -108.400348 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -2.728 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -571.353107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353107 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -168.334 Base-Backbone interact. energy: 1.493 local terms energy: -172.068575 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -538.281776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281776 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.515 local terms energy: -186.753010 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -527.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.210290 (E_RNA) where: Base-Base interactions energy: -347.228 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.161 local terms energy: -179.821314 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -531.358566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.358566 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.757 local terms energy: -176.064334 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -511.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.474907 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.083 local terms energy: -169.561491 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -414.345296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.345296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345296 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.493 local terms energy: -145.145928 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -355.576176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.576176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.576176 (E_RNA) where: Base-Base interactions energy: -220.699 where: short stacking energy: -103.349 Base-Backbone interact. energy: 0.678 local terms energy: -135.555579 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.514 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: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -349.641112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641112 (E_RNA) where: Base-Base interactions energy: -210.065 where: short stacking energy: -101.377 Base-Backbone interact. energy: -0.388 local terms energy: -139.187578 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -324.574094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.574094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.574094 (E_RNA) where: Base-Base interactions energy: -206.137 where: short stacking energy: -93.550 Base-Backbone interact. energy: -1.419 local terms energy: -117.017563 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -168.737388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.737388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.737388 (E_RNA) where: Base-Base interactions energy: -63.824 where: short stacking energy: -37.600 Base-Backbone interact. energy: 0.172 local terms energy: -105.085012 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -571.479064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479064 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.269 local terms energy: -189.442392 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -54.156 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -545.542699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542699 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.037 local terms energy: -186.500347 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -54.170 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: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -529.937427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937427 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.283 local terms energy: -164.449626 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -529.623026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.623026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623026 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.898 local terms energy: -165.487785 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -47.660 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -523.301312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.301312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.301312 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -141.098 Base-Backbone interact. energy: -1.455 local terms energy: -160.286864 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.808 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -394.555625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.555625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555625 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.691 local terms energy: -133.726310 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -24.667 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: 476 Temperature: 1.200000 Total energy: -340.714251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714251 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.266 local terms energy: -117.269679 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -350.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562755 (E_RNA) where: Base-Base interactions energy: -237.435 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.281 local terms energy: -112.846929 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -319.132996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.132996 (E_RNA) where: Base-Base interactions energy: -200.819 where: short stacking energy: -80.922 Base-Backbone interact. energy: 1.781 local terms energy: -120.094836 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -143.410486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.410486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.410486 (E_RNA) where: Base-Base interactions energy: -50.888 where: short stacking energy: -50.834 Base-Backbone interact. energy: 0.459 local terms energy: -92.981011 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: 7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -564.387290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387290 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.276 local terms energy: -181.978595 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -534.571692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.571692 (E_RNA) where: Base-Base interactions energy: -346.380 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.071 local terms energy: -188.119862 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -541.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.090109 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.218 local terms energy: -170.567464 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -41.792 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -538.261690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.261690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261690 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.180 local terms energy: -162.111566 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -45.586 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -516.039160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.039160 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -162.327 Base-Backbone interact. energy: 0.119 local terms energy: -149.232290 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.088 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -399.676021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.676021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676021 (E_RNA) where: Base-Base interactions energy: -260.368 where: short stacking energy: -116.432 Base-Backbone interact. energy: -1.131 local terms energy: -138.177301 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -343.724290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.724290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724290 (E_RNA) where: Base-Base interactions energy: -214.337 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.477 local terms energy: -128.910612 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -353.288955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.288955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.288955 (E_RNA) where: Base-Base interactions energy: -225.500 where: short stacking energy: -97.183 Base-Backbone interact. energy: 0.221 local terms energy: -128.009488 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -23.518 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -339.680722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.680722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.680722 (E_RNA) where: Base-Base interactions energy: -211.425 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.689 local terms energy: -127.566781 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -152.402863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.402863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.402863 (E_RNA) where: Base-Base interactions energy: -65.913 where: short stacking energy: -43.975 Base-Backbone interact. energy: 0.330 local terms energy: -86.819401 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: 1.872 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: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -550.107135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107135 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.540 local terms energy: -188.610564 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -562.997318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997318 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.080 local terms energy: -180.873069 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -52.769 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -552.525769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525769 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -169.711 Base-Backbone interact. energy: 0.062 local terms energy: -175.683194 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -53.308 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -527.727930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.727930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727930 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -155.658 Base-Backbone interact. energy: 1.379 local terms energy: -163.650097 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -505.437736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.437736 (E_RNA) where: Base-Base interactions energy: -336.976 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.278 local terms energy: -168.183620 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.796 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: 478 Temperature: 1.150000 Total energy: -369.055225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.055225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.055225 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.608 local terms energy: -142.738851 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -28.705 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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -360.005151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005151 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.544 local terms energy: -128.708754 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -29.262 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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -318.633739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633739 (E_RNA) where: Base-Base interactions energy: -191.696 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.211 local terms energy: -126.726618 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -321.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.206605 (E_RNA) where: Base-Base interactions energy: -191.473 where: short stacking energy: -94.117 Base-Backbone interact. energy: 4.739 local terms energy: -134.472391 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -163.127555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.127555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.127555 (E_RNA) where: Base-Base interactions energy: -64.553 where: short stacking energy: -56.983 Base-Backbone interact. energy: -0.634 local terms energy: -97.940770 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: 5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -548.160885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160885 (E_RNA) where: Base-Base interactions energy: -364.713 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.515 local terms energy: -182.933091 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -556.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624767 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.594 local terms energy: -171.657297 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.853 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -556.663681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663681 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.287 local terms energy: -174.326825 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -528.294524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294524 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.331 local terms energy: -156.783609 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -520.631549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631549 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.112 local terms energy: -166.241475 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -367.603806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.603806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603806 (E_RNA) where: Base-Base interactions energy: -226.429 where: short stacking energy: -112.029 Base-Backbone interact. energy: 1.809 local terms energy: -142.984031 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -342.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.091605 (E_RNA) where: Base-Base interactions energy: -212.963 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.130 local terms energy: -128.998808 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -29.181 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: 479 Temperature: 1.250000 Total energy: -332.916361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.916361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.916361 (E_RNA) where: Base-Base interactions energy: -198.198 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.426 local terms energy: -134.292781 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -300.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.060241 (E_RNA) where: Base-Base interactions energy: -183.068 where: short stacking energy: -86.506 Base-Backbone interact. energy: 3.323 local terms energy: -120.315092 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -155.538763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.538763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.538763 (E_RNA) where: Base-Base interactions energy: -62.149 where: short stacking energy: -61.114 Base-Backbone interact. energy: 0.591 local terms energy: -93.980069 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: 3.477 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -565.299225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299225 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.343 local terms energy: -179.115127 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.229 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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -524.145180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.145180 (E_RNA) where: Base-Base interactions energy: -353.377 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.454 local terms energy: -170.314426 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -535.482269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482269 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.123 local terms energy: -166.224659 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.100 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -546.169678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169678 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.514 local terms energy: -160.757040 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.816 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -500.718739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718739 (E_RNA) where: Base-Base interactions energy: -342.823 where: short stacking energy: -148.919 Base-Backbone interact. energy: 0.746 local terms energy: -158.641485 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -382.353012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.353012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.353012 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.008 local terms energy: -128.587210 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -358.981119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.981119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.981119 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -101.208 Base-Backbone interact. energy: -0.462 local terms energy: -143.804271 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -333.661069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.661069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.661069 (E_RNA) where: Base-Base interactions energy: -204.994 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.851 local terms energy: -127.816294 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -23.476 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: 480 Temperature: 1.300000 Total energy: -154.689381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.689381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.689381 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.489 local terms energy: -101.549966 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -1.852 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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -294.190346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190346 (E_RNA) where: Base-Base interactions energy: -175.284 where: short stacking energy: -81.650 Base-Backbone interact. energy: -0.586 local terms energy: -118.320492 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -570.031081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.031081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031081 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.781 local terms energy: -178.041938 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.904 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -535.448981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448981 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.139 local terms energy: -167.229634 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -36.270 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -524.432998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.432998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432998 (E_RNA) where: Base-Base interactions energy: -349.320 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.017 local terms energy: -175.096026 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -537.624992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624992 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.024 local terms energy: -176.075850 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.992 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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -494.895140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.895140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.895140 (E_RNA) where: Base-Base interactions energy: -340.596 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.606 local terms energy: -153.693275 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -407.311787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.311787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.311787 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.207 local terms energy: -137.004269 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -346.478391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.478391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.478391 (E_RNA) where: Base-Base interactions energy: -215.763 where: short stacking energy: -114.597 Base-Backbone interact. energy: -1.266 local terms energy: -129.449117 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -14.353 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -326.945346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.945346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.945346 (E_RNA) where: Base-Base interactions energy: -187.956 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.842 local terms energy: -138.147783 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -173.420218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.420218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.420218 (E_RNA) where: Base-Base interactions energy: -73.518 where: short stacking energy: -41.061 Base-Backbone interact. energy: -1.349 local terms energy: -98.552613 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: 3.718 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -310.953245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.953245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.953245 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.912 local terms energy: -115.335178 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -11.685 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -570.698643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698643 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -174.932 Base-Backbone interact. energy: 2.318 local terms energy: -188.814166 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -51.168 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -551.475119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475119 (E_RNA) where: Base-Base interactions energy: -387.002 where: short stacking energy: -167.475 Base-Backbone interact. energy: -1.408 local terms energy: -163.065450 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -538.931029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931029 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.243 local terms energy: -182.658788 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -506.527188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.527188 (E_RNA) where: Base-Base interactions energy: -338.852 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.961 local terms energy: -166.714730 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.335 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -488.771283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.771283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771283 (E_RNA) where: Base-Base interactions energy: -330.559 where: short stacking energy: -139.732 Base-Backbone interact. energy: 0.453 local terms energy: -158.665060 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -407.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.386017 (E_RNA) where: Base-Base interactions energy: -248.953 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.398 local terms energy: -158.034559 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -34.788 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -317.347883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.347883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.347883 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -98.696 Base-Backbone interact. energy: 1.272 local terms energy: -124.550989 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -24.877 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -349.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.184112 (E_RNA) where: Base-Base interactions energy: -208.022 where: short stacking energy: -88.961 Base-Backbone interact. energy: 0.138 local terms energy: -141.300424 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -306.358946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.358946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.358946 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -85.872 Base-Backbone interact. energy: 1.435 local terms energy: -132.301231 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -10.597 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: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -159.108064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.108064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.108064 (E_RNA) where: Base-Base interactions energy: -62.141 where: short stacking energy: -52.126 Base-Backbone interact. energy: -1.333 local terms energy: -95.634218 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -555.414009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414009 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -163.452 Base-Backbone interact. energy: 0.863 local terms energy: -170.935547 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -45.319 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -539.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826586 (E_RNA) where: Base-Base interactions energy: -361.359 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.793 local terms energy: -177.674479 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -541.663136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663136 (E_RNA) where: Base-Base interactions energy: -375.817 where: short stacking energy: -157.710 Base-Backbone interact. energy: 0.338 local terms energy: -166.183898 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -518.270352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.270352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270352 (E_RNA) where: Base-Base interactions energy: -347.809 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.008 local terms energy: -170.453634 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -53.216 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -500.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.042523 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -143.605 Base-Backbone interact. energy: 1.263 local terms energy: -162.642726 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -403.410477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.410477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.410477 (E_RNA) where: Base-Base interactions energy: -257.632 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.610 local terms energy: -145.168467 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -24.808 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -337.645400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.645400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.645400 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -95.587 Base-Backbone interact. energy: -0.196 local terms energy: -130.543659 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -19.444 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -339.133669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.133669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.133669 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.062 local terms energy: -128.877079 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -17.181 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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -366.974734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.974734 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.203 local terms energy: -133.340003 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -160.132187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.132187 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.077 local terms energy: -105.948484 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -580.583519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583519 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -175.093 Base-Backbone interact. energy: 0.210 local terms energy: -186.388525 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -548.538851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538851 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -163.938 Base-Backbone interact. energy: 0.081 local terms energy: -177.177868 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.777 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -545.788603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.788603 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -165.292 Base-Backbone interact. energy: -1.970 local terms energy: -164.930376 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -45.496 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -530.265718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.265718 (E_RNA) where: Base-Base interactions energy: -349.642 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.590 local terms energy: -180.033518 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.548 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -486.889321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.889321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889321 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.147 local terms energy: -162.497910 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.636 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -400.590900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.590900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.590900 (E_RNA) where: Base-Base interactions energy: -258.736 where: short stacking energy: -115.421 Base-Backbone interact. energy: 0.773 local terms energy: -142.628039 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -24.036 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -342.456327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.456327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.456327 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.338 local terms energy: -120.025320 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -317.857588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.857588 (E_RNA) where: Base-Base interactions energy: -197.132 where: short stacking energy: -97.821 Base-Backbone interact. energy: -1.139 local terms energy: -119.586248 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -20.257 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: 484 Temperature: 1.300000 Total energy: -320.910776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910776 (E_RNA) where: Base-Base interactions energy: -193.193 where: short stacking energy: -94.272 Base-Backbone interact. energy: -0.311 local terms energy: -127.407125 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -150.960341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.960341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.960341 (E_RNA) where: Base-Base interactions energy: -51.008 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.453 local terms energy: -99.499605 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -560.118666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.118666 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.213 local terms energy: -171.164157 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.665 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: 485 Temperature: 0.950000 Total energy: -570.160988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160988 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.025 local terms energy: -193.632494 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -49.713 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: 485 Temperature: 1.000000 Total energy: -536.930762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.930762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.930762 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -151.973 Base-Backbone interact. energy: 0.860 local terms energy: -172.546313 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -521.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679356 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.737 local terms energy: -164.343555 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -497.615572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.615572 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.374 local terms energy: -159.793462 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -443.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.850713 (E_RNA) where: Base-Base interactions energy: -295.640 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.403 local terms energy: -147.807816 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -361.592086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.592086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.592086 (E_RNA) where: Base-Base interactions energy: -233.361 where: short stacking energy: -114.512 Base-Backbone interact. energy: 0.853 local terms energy: -129.083890 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -10.100 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -334.288892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.288892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288892 (E_RNA) where: Base-Base interactions energy: -206.596 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.147 local terms energy: -127.546677 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -331.245351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.245351 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.225 local terms energy: -123.335529 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -192.868813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.868813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.868813 (E_RNA) where: Base-Base interactions energy: -109.172 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.869 local terms energy: -82.827108 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: 11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -571.305822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305822 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.755 local terms energy: -172.015669 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -542.651441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651441 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.380 local terms energy: -174.351428 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -539.242095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.242095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242095 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.366 local terms energy: -166.519049 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -510.799422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.799422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.799422 (E_RNA) where: Base-Base interactions energy: -339.512 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.252 local terms energy: -171.035567 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -518.207879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.207879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.207879 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.378 local terms energy: -158.740118 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -423.360740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.360740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.360740 (E_RNA) where: Base-Base interactions energy: -278.932 where: short stacking energy: -128.949 Base-Backbone interact. energy: 2.740 local terms energy: -147.168403 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.367 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: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -368.445664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.445664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.445664 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -105.361 Base-Backbone interact. energy: -0.224 local terms energy: -135.272471 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -354.329932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.329932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329932 (E_RNA) where: Base-Base interactions energy: -232.972 where: short stacking energy: -112.130 Base-Backbone interact. energy: -1.230 local terms energy: -120.127143 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -238.881336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.881336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.881336 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.461 local terms energy: -108.883196 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -312.501673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.501673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.501673 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.530 local terms energy: -119.287194 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -551.330590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.330590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.330590 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -156.897 Base-Backbone interact. energy: 1.727 local terms energy: -179.059451 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -550.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981657 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.218 local terms energy: -178.031509 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -537.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361002 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.086 local terms energy: -168.502100 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.131 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -519.296444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.296444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296444 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -160.222 Base-Backbone interact. energy: 0.882 local terms energy: -184.704624 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -54.698 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -499.826801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.826801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826801 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.273 local terms energy: -148.385168 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -46.903 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -403.589633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.589633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.589633 (E_RNA) where: Base-Base interactions energy: -264.167 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.175 local terms energy: -139.248127 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -32.516 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -395.352229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.352229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.352229 (E_RNA) where: Base-Base interactions energy: -266.713 where: short stacking energy: -120.371 Base-Backbone interact. energy: 3.555 local terms energy: -132.194598 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -361.675863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.675863 (E_RNA) where: Base-Base interactions energy: -230.304 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.570 local terms energy: -130.801766 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -226.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.876146 (E_RNA) where: Base-Base interactions energy: -122.623 where: short stacking energy: -56.328 Base-Backbone interact. energy: -1.907 local terms energy: -102.346757 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -272.409519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.409519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.409519 (E_RNA) where: Base-Base interactions energy: -157.881 where: short stacking energy: -69.078 Base-Backbone interact. energy: -0.945 local terms energy: -113.583385 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -5.441 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: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -560.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.460899 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.015 local terms energy: -185.504407 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -539.780305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.780305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.780305 (E_RNA) where: Base-Base interactions energy: -356.667 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.694 local terms energy: -182.418653 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -525.614133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.614133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614133 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.392 local terms energy: -165.535767 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -534.307855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.307855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307855 (E_RNA) where: Base-Base interactions energy: -360.485 where: short stacking energy: -155.643 Base-Backbone interact. energy: 0.275 local terms energy: -174.097964 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -45.301 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -492.069243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.069243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069243 (E_RNA) where: Base-Base interactions energy: -335.645 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.776 local terms energy: -155.649079 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -40.920 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -367.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.551708 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -113.371 Base-Backbone interact. energy: 0.083 local terms energy: -134.028314 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -374.804861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.804861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.804861 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.384 local terms energy: -137.273128 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -356.732923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.732923 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -88.710 Base-Backbone interact. energy: 3.086 local terms energy: -135.926217 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -313.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.696208 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.225 local terms energy: -119.021498 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -252.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416529 (E_RNA) where: Base-Base interactions energy: -137.116 where: short stacking energy: -75.374 Base-Backbone interact. energy: 0.284 local terms energy: -115.584148 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -551.463862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.463862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463862 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -159.862 Base-Backbone interact. energy: 0.362 local terms energy: -173.788744 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -540.415638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.415638 (E_RNA) where: Base-Base interactions energy: -354.998 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.769 local terms energy: -184.649107 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -538.901015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901015 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -152.910 Base-Backbone interact. energy: 0.247 local terms energy: -182.652219 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -42.176 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -493.888088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.888088 (E_RNA) where: Base-Base interactions energy: -326.747 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.347 local terms energy: -166.793592 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -42.515 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -522.562869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562869 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -162.860 Base-Backbone interact. energy: 0.205 local terms energy: -155.881352 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -45.726 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -364.239515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.239515 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.092 local terms energy: -134.199976 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -350.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.630524 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.434 local terms energy: -139.965443 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -339.205574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.205574 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.341 local terms energy: -121.632200 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -17.457 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -324.115022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.115022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.115022 (E_RNA) where: Base-Base interactions energy: -210.575 where: short stacking energy: -90.236 Base-Backbone interact. energy: 2.813 local terms energy: -116.352812 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -268.843230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843230 (E_RNA) where: Base-Base interactions energy: -164.952 where: short stacking energy: -83.346 Base-Backbone interact. energy: 1.305 local terms energy: -105.196395 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -567.014811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014811 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -175.194 Base-Backbone interact. energy: -0.471 local terms energy: -189.728087 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -550.585059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585059 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.490 local terms energy: -181.908807 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -530.977365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.977365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977365 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.046 local terms energy: -168.490416 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.941 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: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -516.602862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602862 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.038 local terms energy: -153.496588 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -520.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517603 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.491 local terms energy: -151.713268 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -46.769 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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -383.365963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365963 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -122.059 Base-Backbone interact. energy: 0.849 local terms energy: -136.866983 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -19.345 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: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -351.687317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.687317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.687317 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -115.056 Base-Backbone interact. energy: 3.452 local terms energy: -123.783873 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -26.015 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: 490 Temperature: 1.250000 Total energy: -343.116987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.116987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.116987 (E_RNA) where: Base-Base interactions energy: -217.698 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.322 local terms energy: -125.097092 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -319.095535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.095535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.095535 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -86.989 Base-Backbone interact. energy: 0.863 local terms energy: -118.062265 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -297.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.249078 (E_RNA) where: Base-Base interactions energy: -179.831 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.328 local terms energy: -117.089761 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -554.912821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912821 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.130 local terms energy: -186.629826 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -59.633 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -540.990927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.990927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990927 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.104 local terms energy: -179.449106 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.420 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -537.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727533 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -151.738 Base-Backbone interact. energy: 1.846 local terms energy: -179.665308 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -518.211974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211974 (E_RNA) where: Base-Base interactions energy: -353.278 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.513 local terms energy: -164.420836 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -507.004535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.004535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.004535 (E_RNA) where: Base-Base interactions energy: -338.896 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.214 local terms energy: -167.894630 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -405.571105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.571105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.571105 (E_RNA) where: Base-Base interactions energy: -253.010 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.082 local terms energy: -152.479321 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -29.405 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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -339.991683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.991683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.991683 (E_RNA) where: Base-Base interactions energy: -217.509 where: short stacking energy: -110.345 Base-Backbone interact. energy: 1.643 local terms energy: -124.125264 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -363.902210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.902210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.902210 (E_RNA) where: Base-Base interactions energy: -217.932 where: short stacking energy: -109.957 Base-Backbone interact. energy: 0.281 local terms energy: -146.251137 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -27.138 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -319.579129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.579129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.579129 (E_RNA) where: Base-Base interactions energy: -192.739 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.974 local terms energy: -125.865243 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -25.054 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -298.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.521458 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.626 local terms energy: -103.661724 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -12.534 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -549.691827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.691827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.691827 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.770 local terms energy: -183.800676 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -53.269 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -532.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006803 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -150.964 Base-Backbone interact. energy: 0.008 local terms energy: -160.552103 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -45.258 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -526.854637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.854637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854637 (E_RNA) where: Base-Base interactions energy: -358.016 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.401 local terms energy: -168.437795 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -45.416 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -514.353955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.353955 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -163.920 Base-Backbone interact. energy: 1.924 local terms energy: -167.842845 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.906 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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -503.562218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.562218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562218 (E_RNA) where: Base-Base interactions energy: -346.717 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.074 local terms energy: -156.771559 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.653 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -373.365363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.365363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365363 (E_RNA) where: Base-Base interactions energy: -220.080 where: short stacking energy: -106.563 Base-Backbone interact. energy: 1.613 local terms energy: -154.898531 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -348.014038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.014038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.014038 (E_RNA) where: Base-Base interactions energy: -218.399 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.950 local terms energy: -128.665635 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -345.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.116696 (E_RNA) where: Base-Base interactions energy: -213.229 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.422 local terms energy: -131.466536 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -323.522822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.522822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.522822 (E_RNA) where: Base-Base interactions energy: -204.756 where: short stacking energy: -96.703 Base-Backbone interact. energy: -0.475 local terms energy: -118.291657 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -21.525 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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -312.864761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.864761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.864761 (E_RNA) where: Base-Base interactions energy: -193.291 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.230 local terms energy: -119.343790 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -553.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297475 (E_RNA) where: Base-Base interactions energy: -369.709 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.411 local terms energy: -183.178341 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -555.827018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827018 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -171.984 Base-Backbone interact. energy: 0.205 local terms energy: -186.162411 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -52.452 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -522.772832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772832 (E_RNA) where: Base-Base interactions energy: -350.513 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.102 local terms energy: -172.157662 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.366 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -532.041110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.041110 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -151.660 Base-Backbone interact. energy: 0.164 local terms energy: -168.546561 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -493.404887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.404887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.404887 (E_RNA) where: Base-Base interactions energy: -344.842 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.179 local terms energy: -148.383699 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.514 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -373.263940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.263940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263940 (E_RNA) where: Base-Base interactions energy: -218.832 where: short stacking energy: -103.141 Base-Backbone interact. energy: -1.421 local terms energy: -153.010392 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -28.368 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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -371.358298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.358298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.358298 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.523 local terms energy: -128.099297 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -348.247176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247176 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -99.033 Base-Backbone interact. energy: 0.252 local terms energy: -123.834996 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -332.663557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.663557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.663557 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.901 local terms energy: -122.031867 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -299.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.819310 (E_RNA) where: Base-Base interactions energy: -192.634 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.269 local terms energy: -106.916678 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -556.804186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.804186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804186 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.129 local terms energy: -181.703883 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -54.262 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -545.800450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800450 (E_RNA) where: Base-Base interactions energy: -364.808 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.254 local terms energy: -180.737828 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -537.240738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240738 (E_RNA) where: Base-Base interactions energy: -357.077 where: short stacking energy: -151.887 Base-Backbone interact. energy: -2.225 local terms energy: -177.938500 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -45.836 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: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -509.934171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.934171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.934171 (E_RNA) where: Base-Base interactions energy: -340.885 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.092 local terms energy: -168.957003 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -495.036838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036838 (E_RNA) where: Base-Base interactions energy: -336.809 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.757 local terms energy: -157.471107 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -376.050953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.050953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.050953 (E_RNA) where: Base-Base interactions energy: -234.315 where: short stacking energy: -121.062 Base-Backbone interact. energy: 0.967 local terms energy: -142.702914 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -345.989143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.989143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.989143 (E_RNA) where: Base-Base interactions energy: -216.244 where: short stacking energy: -93.701 Base-Backbone interact. energy: 0.667 local terms energy: -130.412129 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -337.858492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.858492 (E_RNA) where: Base-Base interactions energy: -216.348 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.179 local terms energy: -121.331973 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -310.912871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.912871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.912871 (E_RNA) where: Base-Base interactions energy: -181.662 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.382 local terms energy: -128.869183 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -21.539 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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -315.801560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.801560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.801560 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -87.676 Base-Backbone interact. energy: -1.247 local terms energy: -132.645142 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -538.313349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.313349 (E_RNA) where: Base-Base interactions energy: -356.652 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.728 local terms energy: -180.933903 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -523.902007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.902007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902007 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.996 local terms energy: -157.553500 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -38.009 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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -540.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.526230 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.026 local terms energy: -174.147506 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -516.066623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.066623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.066623 (E_RNA) where: Base-Base interactions energy: -350.180 where: short stacking energy: -146.188 Base-Backbone interact. energy: 0.570 local terms energy: -166.457011 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -489.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.010063 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -142.681 Base-Backbone interact. energy: 0.039 local terms energy: -154.799498 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -41.745 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -358.037468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037468 (E_RNA) where: Base-Base interactions energy: -228.191 where: short stacking energy: -97.974 Base-Backbone interact. energy: 0.304 local terms energy: -130.150197 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -372.944373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.944373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.944373 (E_RNA) where: Base-Base interactions energy: -231.676 where: short stacking energy: -125.059 Base-Backbone interact. energy: -0.326 local terms energy: -140.943117 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.017 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -345.874648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.874648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874648 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -101.150 Base-Backbone interact. energy: 2.536 local terms energy: -123.846441 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -26.622 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: 495 Temperature: 1.300000 Total energy: -335.262985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.262985 (E_RNA) where: Base-Base interactions energy: -206.668 where: short stacking energy: -99.048 Base-Backbone interact. energy: -0.227 local terms energy: -128.368263 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -24.581 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: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -327.243635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.243635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.243635 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -89.524 Base-Backbone interact. energy: 4.570 local terms energy: -118.757591 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -553.802844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.802844 (E_RNA) where: Base-Base interactions energy: -373.213 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.541 local terms energy: -180.048802 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -530.013414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013414 (E_RNA) where: Base-Base interactions energy: -347.293 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.208 local terms energy: -182.512411 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -528.357068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357068 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -159.795 Base-Backbone interact. energy: 1.645 local terms energy: -174.839983 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -542.524989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524989 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -161.452 Base-Backbone interact. energy: 3.719 local terms energy: -168.101329 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -45.076 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: 496 Temperature: 1.100000 Total energy: -484.918408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.918408 (E_RNA) where: Base-Base interactions energy: -322.565 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.206 local terms energy: -162.146805 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -45.599 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -358.306995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.306995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.306995 (E_RNA) where: Base-Base interactions energy: -216.941 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.400 local terms energy: -140.965640 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -363.445036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.445036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.445036 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -104.913 Base-Backbone interact. energy: 1.381 local terms energy: -134.644998 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -21.015 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: 496 Temperature: 1.250000 Total energy: -353.798863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.798863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.798863 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -97.580 Base-Backbone interact. energy: 2.375 local terms energy: -148.023817 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -328.022543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.022543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.022543 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.118 local terms energy: -124.164268 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -16.062 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -309.859332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.859332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.859332 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.472 local terms energy: -119.020680 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -556.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008780 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.795 local terms energy: -183.703865 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -46.803 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: 497 Temperature: 0.950000 Total energy: -547.441328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.441328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.441328 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.076 local terms energy: -173.632545 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -525.757586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757586 (E_RNA) where: Base-Base interactions energy: -349.203 where: short stacking energy: -171.068 Base-Backbone interact. energy: 0.489 local terms energy: -177.042870 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -54.194 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -516.418045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.418045 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.354 local terms energy: -157.365230 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.267 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -507.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487195 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.006 local terms energy: -163.919949 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -360.973392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.973392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.973392 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -104.901 Base-Backbone interact. energy: -1.384 local terms energy: -142.785034 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -334.975868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.975868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.975868 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.191 local terms energy: -121.291850 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -363.558536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.558536 (E_RNA) where: Base-Base interactions energy: -226.677 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.279 local terms energy: -136.601826 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -326.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.683845 (E_RNA) where: Base-Base interactions energy: -193.409 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.674 local terms energy: -132.600817 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -302.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.420541 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -83.100 Base-Backbone interact. energy: 0.957 local terms energy: -111.157681 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -565.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302824 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.376 local terms energy: -186.292641 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -54.611 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: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -540.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029063 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.714 local terms energy: -172.765453 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -540.001052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001052 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.871 local terms energy: -168.467121 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -28.251 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -494.339080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.339080 (E_RNA) where: Base-Base interactions energy: -329.588 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.323 local terms energy: -164.427910 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -514.318317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318317 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.024 local terms energy: -158.733249 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -376.278531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278531 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.228 local terms energy: -150.761293 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -344.616457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.616457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.616457 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.164 local terms energy: -146.916349 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -16.111 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -354.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.164778 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -99.277 Base-Backbone interact. energy: 1.589 local terms energy: -130.946491 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -324.285115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.285115 (E_RNA) where: Base-Base interactions energy: -212.242 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.928 local terms energy: -111.115658 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -308.288404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.288404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.288404 (E_RNA) where: Base-Base interactions energy: -180.442 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.550 local terms energy: -127.295790 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -565.852785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852785 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.108 local terms energy: -199.038725 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -541.393863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393863 (E_RNA) where: Base-Base interactions energy: -361.421 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.563 local terms energy: -179.410539 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -537.886426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886426 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -163.955 Base-Backbone interact. energy: 0.461 local terms energy: -164.589215 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -48.111 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -525.528739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.528739 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.025 local terms energy: -166.867307 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -493.743271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.743271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.743271 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -150.308 Base-Backbone interact. energy: 4.222 local terms energy: -154.037339 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -42.481 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: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -373.395602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395602 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -113.364 Base-Backbone interact. energy: 0.348 local terms energy: -150.345726 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -33.178 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -366.044350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.044350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.044350 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.490 local terms energy: -139.707786 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -364.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.291858 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -112.084 Base-Backbone interact. energy: -0.167 local terms energy: -134.780647 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -331.855427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.855427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.855427 (E_RNA) where: Base-Base interactions energy: -202.843 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.719 local terms energy: -128.293080 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -311.336252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.336252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.336252 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -88.751 Base-Backbone interact. energy: -1.192 local terms energy: -114.788399 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -558.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941458 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.179 local terms energy: -183.970984 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -544.110239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110239 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.849 local terms energy: -179.958539 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -540.196865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.196865 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.430 local terms energy: -172.316354 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -532.281629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.281629 (E_RNA) where: Base-Base interactions energy: -361.564 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.482 local terms energy: -170.235176 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.285 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -510.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.053559 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -151.813 Base-Backbone interact. energy: 0.080 local terms energy: -172.191210 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -403.308248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.308248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.308248 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -118.278 Base-Backbone interact. energy: 0.377 local terms energy: -143.014318 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -31.714 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -362.025133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.025133 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -111.850 Base-Backbone interact. energy: 0.619 local terms energy: -142.505656 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -366.231256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.231256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.231256 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.176 local terms energy: -154.633438 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -25.245 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -347.156106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156106 (E_RNA) where: Base-Base interactions energy: -200.128 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.699 local terms energy: -146.328646 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -310.088604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.088604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.088604 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -89.882 Base-Backbone interact. energy: -0.675 local terms energy: -120.841034 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -578.899079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899079 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.017 local terms energy: -189.626379 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -557.980350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980350 (E_RNA) where: Base-Base interactions energy: -368.054 where: short stacking energy: -163.908 Base-Backbone interact. energy: -1.167 local terms energy: -188.759774 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -532.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375453 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.129 local terms energy: -173.140595 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -518.229837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.229837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229837 (E_RNA) where: Base-Base interactions energy: -352.434 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.366 local terms energy: -165.429942 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -42.386 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -469.532994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.532994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.532994 (E_RNA) where: Base-Base interactions energy: -326.834 where: short stacking energy: -144.641 Base-Backbone interact. energy: 1.803 local terms energy: -144.501481 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -362.571549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.571549 (E_RNA) where: Base-Base interactions energy: -229.495 where: short stacking energy: -117.278 Base-Backbone interact. energy: -1.913 local terms energy: -131.162860 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -29.324 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: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -367.733551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.733551 (E_RNA) where: Base-Base interactions energy: -231.551 where: short stacking energy: -115.286 Base-Backbone interact. energy: -1.215 local terms energy: -134.967206 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -362.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.982560 (E_RNA) where: Base-Base interactions energy: -224.298 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.472 local terms energy: -138.212568 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -17.948 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -319.679181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.679181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.679181 (E_RNA) where: Base-Base interactions energy: -203.086 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.578 local terms energy: -116.015543 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -275.290516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.290516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.290516 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -75.938 Base-Backbone interact. energy: -0.109 local terms energy: -108.538472 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -7.066 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 31452022 moves confirmed later: 35670501 all moves confirmed: 67122523 percent of confirmed moves: 8.390315 current total energy: -540.415980 recalc. total energy: -540.415980 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 41492021 moves confirmed later: 48915175 all moves confirmed: 90407196 percent of confirmed moves: 11.300899 current total energy: -488.264757 recalc. total energy: -488.264757 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26264155 moves confirmed later: 28905561 all moves confirmed: 55169716 percent of confirmed moves: 6.896215 current total energy: -484.526930 recalc. total energy: -484.526930 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 34073384 moves confirmed later: 39094867 all moves confirmed: 73168251 percent of confirmed moves: 9.146031 current total energy: -450.905100 recalc. total energy: -450.905100 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 26048098 moves confirmed later: 28515565 all moves confirmed: 54563663 percent of confirmed moves: 6.820458 current total energy: -418.405347 recalc. total energy: -418.405347 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 45665351 moves confirmed later: 54346318 all moves confirmed: 100011669 percent of confirmed moves: 12.501459 current total energy: -270.656982 recalc. total energy: -270.656982 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43208816 moves confirmed later: 50946672 all moves confirmed: 94155488 percent of confirmed moves: 11.769436 current total energy: -237.997934 recalc. total energy: -237.997934 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42561063 moves confirmed later: 50346435 all moves confirmed: 92907498 percent of confirmed moves: 11.613437 current total energy: -262.207688 recalc. total energy: -262.207688 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 49324256 moves confirmed later: 59112576 all moves confirmed: 108436832 percent of confirmed moves: 13.554604 current total energy: -280.212932 recalc. total energy: -280.212932 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 52059220 moves confirmed later: 62771517 all moves confirmed: 114830737 percent of confirmed moves: 14.353842 current total energy: -177.719196 recalc. total energy: -177.719196 out arg RESULTS//1/student-9831156a_01 Time of doing 8000000 iterations: 7119.401 seconds